Pub Date : 2024-11-06DOI: 10.1016/j.jpcs.2024.112440
Brahim Arfoy , Mohamed Douma , El Hossain Chtoun , Oualid El Haddade , Ibrahim El Allaoui , Mohammad El Mourabit , Leila Loubbidi
A novel Zinc-doped Yttrium Titanate (YTZ) solid solution with a pyrochlore structure, synthesized via a solid-state route, was investigated for its potential in hydrogen storage applications. Comprehensive characterization using various techniques confirmed the formation of a cubic crystal structure with the Fd-3m space group for compositions within the ZnO content range from x = 0 to 0.30. A subtle increase in the lattice parameter (a) was observed with increasing substitution levels (x). This increase is attributed to the substitution of Zn2+ on Ti4+ sites and the concomitant creation of vacancies in both the anionic and cationic sublattices, as revealed by quantitative Rietveld analysis. The YTZ solid solution exhibits semiconducting behavior with a band gap ranging from 3.10 to 3.25 eV that may contribute to its hydrogen storage properties. Notably, the YTZ0.25 composition displayed a remarkable hydrogen storage capacity of 1200 mAh/g. This can be attributed to the presence of active redox species, favorable morphology, and the structural vacancies introduced by Zn2+ substitution, which facilitate hydrogen interaction. These findings position YTZ solid solution as a promising candidate for clean energy technologies, particularly in the realm of hydrogen storage.
{"title":"Comprehensive analysis of the synthesized Zinc-doped yttrium titanate pyrochlore solid solution: Structural, vibrational, and electrochemical insights","authors":"Brahim Arfoy , Mohamed Douma , El Hossain Chtoun , Oualid El Haddade , Ibrahim El Allaoui , Mohammad El Mourabit , Leila Loubbidi","doi":"10.1016/j.jpcs.2024.112440","DOIUrl":"10.1016/j.jpcs.2024.112440","url":null,"abstract":"<div><div>A novel Zinc-doped Yttrium Titanate (YTZ) solid solution with a pyrochlore structure, synthesized via a solid-state route, was investigated for its potential in hydrogen storage applications. Comprehensive characterization using various techniques confirmed the formation of a cubic crystal structure with the Fd-3m space group for compositions within the ZnO content range from x = 0 to 0.30. A subtle increase in the lattice parameter (a) was observed with increasing substitution levels (x). This increase is attributed to the substitution of Zn<sup>2+</sup> on Ti<sup>4+</sup> sites and the concomitant creation of vacancies in both the anionic and cationic sublattices, as revealed by quantitative Rietveld analysis. The YTZ solid solution exhibits semiconducting behavior with a band gap ranging from 3.10 to 3.25 eV that may contribute to its hydrogen storage properties. Notably, the YTZ<sub>0.25</sub> composition displayed a remarkable hydrogen storage capacity of 1200 mAh/g. This can be attributed to the presence of active redox species, favorable morphology, and the structural vacancies introduced by Zn<sup>2+</sup> substitution, which facilitate hydrogen interaction. These findings position YTZ solid solution as a promising candidate for clean energy technologies, particularly in the realm of hydrogen storage.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112440"},"PeriodicalIF":4.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-05DOI: 10.1016/j.jpcs.2024.112410
S. Nazir , Abdullah A. Algethami , M. Musa Saad H.-E.
Ir-based double perovskite oxides (DPO) provide a distinct electronic and magnetic behavior due to entanglement among lattice distortion, strong electron correlation, and spin–orbit coupling (SOC). In this work, we investigated the hydrostatic ([111]) strain impact on the physical properties of the YNiIrO DPO using ab-initio calculations. Unstrained motif displayed the ferrimagnetic (FiM) spin state owing to strong antiferromagnetic (AFM) interactions between Ni and Ir ions, further confirmed by the computed partial spin magnetic moments and 3D spin-magnetization density iso-surfaces plots. A Mott-insulating state is established with an energy band gap () of 0.43 eV due to the existence of a rare Ir state having and a Curie temperature () of 198 K using the Heisenberg Hamiltonian model, which is up to the experimental observations. The easy magnetic axis is the [010] (b-axis) having a giant magnetic anisotropy energy (MAE) constant of 1.7 × 10 erg/cm. Moreover, it is predicted that strain holds the FiM spin order as a magnetic ground state for the considered range of 8%. Notably, an electronic transition from Mott-insulating to a metallic state is established at a critical compressive strain of 8%, where the admixture of Ir 5d states appears at/around the Fermi level. On the other hand, solely increases with the increase of tensile strain amplitude. Due to strong and weak hybridization, the spin/orbital magnetic moment value is reduced and enhanced as a function of compressive and tensile strains, respectively. Along with this, it is found that MAE/ increases to 25%/18% and 15%/10% at 8% compressive and ＋8% tensile strains due to larger structural distortion than that of the unstrained one, which enhances the system potential for magnetic memory devices.
{"title":"Evolution of metallicity, enhancement of TC and magnetic anisotropy energy in Y2NiIrO6: Hydrostatic ([111]) strain influence","authors":"S. Nazir , Abdullah A. Algethami , M. Musa Saad H.-E.","doi":"10.1016/j.jpcs.2024.112410","DOIUrl":"10.1016/j.jpcs.2024.112410","url":null,"abstract":"<div><div>Ir-based double perovskite oxides (DPO) provide a distinct electronic and magnetic behavior due to entanglement among lattice distortion, strong electron correlation, and spin–orbit coupling (SOC). In this work, we investigated the hydrostatic ([111]) strain impact on the physical properties of the Y<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>NiIrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> DPO using <em>ab</em>-<em>initio</em> calculations. Unstrained motif displayed the ferrimagnetic (FiM) spin state owing to strong antiferromagnetic (AFM) interactions between Ni<span><math><mi>↑</mi></math></span> and Ir<span><math><mi>↓</mi></math></span> ions, further confirmed by the computed partial spin magnetic moments and 3D spin-magnetization density iso-surfaces plots. A Mott-insulating state is established with an energy band gap (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>) of 0.43 eV due to the existence of a rare Ir<span><math><msup><mrow></mrow><mrow><mo>+</mo><mn>4</mn></mrow></msup></math></span> state having <span><math><mrow><msub><mrow><mi>J</mi></mrow><mrow><mi>e</mi><mi>f</mi><mi>f</mi><mo>.</mo></mrow></msub><mo>=</mo><mfrac><mrow><mn>1</mn></mrow><mrow><mn>2</mn></mrow></mfrac></mrow></math></span> and a Curie temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>) of 198 K using the Heisenberg Hamiltonian model, which is up to the experimental observations. The easy magnetic axis is the [010] (<em>b</em>-axis) having a giant magnetic anisotropy energy (MAE) constant of 1.7 × 10<span><math><msup><mrow></mrow><mrow><mn>8</mn></mrow></msup></math></span> erg/cm<span><math><msup><mrow></mrow><mrow><mn>3</mn></mrow></msup></math></span>. Moreover, it is predicted that strain holds the FiM spin order as a magnetic ground state for the considered range of <span><math><mo>±</mo></math></span>8%. Notably, an electronic transition from Mott-insulating to a metallic state is established at a critical compressive strain of <span><math><mo>−</mo></math></span>8%, where the admixture of Ir 5<em>d</em> states appears at/around the Fermi level. On the other hand, <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> solely increases with the increase of tensile strain amplitude. Due to strong and weak hybridization, the spin/orbital magnetic moment value is reduced and enhanced as a function of compressive and tensile strains, respectively. Along with this, it is found that MAE/<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span> increases to 25%/18% and 15%/10% at <span><math><mo>−</mo></math></span>8% compressive and ＋8% tensile strains due to larger structural distortion than that of the unstrained one, which enhances the system potential for magnetic memory devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112410"},"PeriodicalIF":4.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-05DOI: 10.1016/j.jpcs.2024.112438
M. Kiran , N.S. Leel , M.K. Kumawat , B. Dalela , P.A. Alvi , Shalendra Kumar , A. Sharma , S. Dalela
The exceptional characteristics of CeO2 and Ce1-xYxO2 (x = 0.03, 0.05 and 0.07) nanoparticles were reported in the manuscript supporting that Y3+replaces Ce3+/Ce4+leads to oxygen vacancies formation. The results of XRD measurements revealed FCC structure of decreased crystallite size of CeO2 with improved crystallinity. To investigate the surface morphology, HRTEM and SAED patterns were performed. EDX analyses were undertaken to discuss the elemental and compositional characteristics. The absorption spectra using UV–Vis–NIR spectroscopy were analyzed and red shifted absorbance was found to enhance with decreasing band gap values for increased Y doping. The Photoluminescence spectra depicted various emissions representing the development of various defects and oxygen vacancy with incorporation of Y content in the lattice with CCT values below 4000 K to be classified as warm yellow light for indoor applications. The development of oxygen vacancies in the CeO2 lattice was further supported by XPS measurements for core levels Ce 3d, O 1s and Y 3d. Furthermore, the XPS measurements also reported the valence states of elements, Ce with 3+ and 4+, Y with 3+ and O with 2- along with charged oxygen vacancies. The photo-catalytic analysis revealed that Y-doped CeO2 nanoparticles show better degradation using a variety of characterization. A degradation mechanism that illustrates the impact of oxygen vacancies created by Y-doping on the photo-degradation process has been proposed. The novelty of Y-doped CeO2 nanoparticles stems from their improved photo-catalytic activities, which are linked to structural changes and the formation of oxygen vacancies. This doping considerably affects the electrical structure, resulting in better light absorption and less electron-hole recombination. The detailed outcomes of present study suggested the use of Y-doped CeO2 nanoparticles in optoelectronics, spintronics devices and photo-catalyst applications.
手稿中报告了 CeO2 和 Ce1-xYxO2（x = 0.03、0.05 和 0.07）纳米粒子的特殊特性，证明 Y3+ 取代 Ce3+/Ce4+ 导致了氧空位的形成。XRD 测量结果显示，CeO2 的晶体尺寸减小，结晶度提高，呈 FCC 结构。为了研究表面形貌，还进行了 HRTEM 和 SAED 图样分析。为了讨论元素和成分特征，还进行了电离辐射 X 分析。使用紫外-可见-近红外光谱分析了吸收光谱，发现随着 Y 掺杂量的增加，红移吸光度随带隙值的减小而增强。光致发光光谱显示了各种发射，代表了晶格中掺入 Y 后各种缺陷和氧空位的发展，其 CCT 值低于 4000 K，被归类为室内应用的暖黄光。XPS 测量的核心水平 Ce 3d、O 1s 和 Y 3d 进一步证实了 CeO2 晶格中氧空位的形成。此外，XPS 测量还报告了元素的价态：Ce 3+ 和 4+、Y 3+ 和 O 2-，以及带电的氧空位。光催化分析表明，掺杂了 Y 的 CeO2 纳米粒子在各种表征条件下都表现出更好的降解性能。研究人员提出了一种降解机制，说明了掺 Y 产生的氧空位对光降解过程的影响。掺杂 Y 的 CeO2 纳米粒子的新颖性源于其光催化活性的提高，这与结构变化和氧空位的形成有关。这种掺杂极大地影响了电学结构，从而改善了光吸收，减少了电子-空穴重组。本研究的详细结果表明，掺 Y 的 CeO2 纳米粒子可用于光电子学、自旋电子器件和光催化剂。
{"title":"Effect of oxygen vacancies on enhancing the photo-catalytic activity, photo-luminescence and electronic structure properties of nanostructured Y-doped CeO2","authors":"M. Kiran , N.S. Leel , M.K. Kumawat , B. Dalela , P.A. Alvi , Shalendra Kumar , A. Sharma , S. Dalela","doi":"10.1016/j.jpcs.2024.112438","DOIUrl":"10.1016/j.jpcs.2024.112438","url":null,"abstract":"<div><div>The exceptional characteristics of CeO<sub>2</sub> and Ce<sub>1-x</sub>Y<sub>x</sub>O<sub>2</sub> (x = 0.03, 0.05 and 0.07) nanoparticles were reported in the manuscript supporting that Y<sup>3+</sup>replaces Ce<sup>3+</sup>/Ce<sup>4+</sup>leads to oxygen vacancies formation. The results of XRD measurements revealed FCC structure of decreased crystallite size of CeO<sub>2</sub> with improved crystallinity. To investigate the surface morphology, HRTEM and SAED patterns were performed. EDX analyses were undertaken to discuss the elemental and compositional characteristics. The absorption spectra using UV–Vis–NIR spectroscopy were analyzed and red shifted absorbance was found to enhance with decreasing band gap values for increased Y doping. The Photoluminescence spectra depicted various emissions representing the development of various defects and oxygen vacancy with incorporation of Y content in the lattice with CCT values below 4000 K to be classified as warm yellow light for indoor applications. The development of oxygen vacancies in the CeO<sub>2</sub> lattice was further supported by XPS measurements for core levels Ce 3d, O 1s and Y 3d. Furthermore, the XPS measurements also reported the valence states of elements, Ce with 3+ and 4+, Y with 3+ and O with 2- along with charged oxygen vacancies. The photo-catalytic analysis revealed that Y-doped CeO<sub>2</sub> nanoparticles show better degradation using a variety of characterization. A degradation mechanism that illustrates the impact of oxygen vacancies created by Y-doping on the photo-degradation process has been proposed. The novelty of Y-doped CeO<sub>2</sub> nanoparticles stems from their improved photo-catalytic activities, which are linked to structural changes and the formation of oxygen vacancies. This doping considerably affects the electrical structure, resulting in better light absorption and less electron-hole recombination. The detailed outcomes of present study suggested the use of Y-doped CeO<sub>2</sub> nanoparticles in optoelectronics, spintronics devices and photo-catalyst applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112438"},"PeriodicalIF":4.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653426","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-05DOI: 10.1016/j.jpcs.2024.112432
Mudassir Ishfaq , Muniba Urooj , Muhammad Sajid , Khawar Ismail , Rimsha Baqeel , Ejaz Ahmad Khera , Rajwali Khan , Sattam Al Otaibi , Khaled Althubeiti , Hassan Ali , Ghulam Murtaza , Muhammad Jamil
Structural, electrical, optical, thermoelectric response of X2TaTbO6 (X = Ca, Sr, Ba) double perovskites oxides are studied by using WIEN2k that is based on quantum mechanical calculations employing PBE-GGA approximation under the framework of DFT. We present electronic attributes including band gaps and density of states, and explain the electronic properties of all three oxide double perovskite materials which proved that they belong to directly forbidden band gap materials family. The cubic compounds Ba2TaTbO6, Sr2TaTbO6, and Ca2TaTbO6 have respective direct band gaps of 2.35 eV, 2.15eV, and 2.25 eV. Optical conductivity σ(ω), reflection R(ω), complex dielectric constants, refractive index ƞ(ω), absorbance α(ω), loss parameter L(ω) and extinction coefficient K(ω) are all utilized to explore light dependent characteristics of studied compounds. Thermoelectric parameter like, Number of Seebeck effect (S), charge carrier (n), magnetic susceptibility, power factor (PF), electrical conductivity (σ/t), thermal conductivity K/t, and heat capacity are key characteristics for materials to study its ability of thermal behavior. These thermoelectric parameters were determined by using BoltzTraP code. By studying the numbers on various material properties, scientists are uncovering new possibilities for creating sustainable materials for sustainable gadgets.
{"title":"First principles investigation of structural, electronic, optical, transport properties of double perovskites X2TaTbO6 (X= Ca, Sr, Ba) for optoelectronic and energy harvesting applications","authors":"Mudassir Ishfaq , Muniba Urooj , Muhammad Sajid , Khawar Ismail , Rimsha Baqeel , Ejaz Ahmad Khera , Rajwali Khan , Sattam Al Otaibi , Khaled Althubeiti , Hassan Ali , Ghulam Murtaza , Muhammad Jamil","doi":"10.1016/j.jpcs.2024.112432","DOIUrl":"10.1016/j.jpcs.2024.112432","url":null,"abstract":"<div><div>Structural, electrical, optical, thermoelectric response of X<sub>2</sub>TaTbO<sub>6</sub> (X = Ca, Sr, Ba) double perovskites oxides are studied by using WIEN2k that is based on quantum mechanical calculations employing PBE-GGA approximation under the framework of DFT. We present electronic attributes including band gaps and density of states, and explain the electronic properties of all three oxide double perovskite materials which proved that they belong to directly forbidden band gap materials family. The cubic compounds Ba<sub>2</sub>TaTbO<sub>6</sub>, Sr<sub>2</sub>TaTbO<sub>6</sub>, and Ca<sub>2</sub>TaTbO<sub>6</sub> have respective direct band gaps of 2.35 eV, 2.15eV, and 2.25 eV. Optical conductivity σ(ω), reflection R(ω), complex dielectric constants, refractive index ƞ(ω), absorbance α(ω), loss parameter L(ω) and extinction coefficient K(ω) are all utilized to explore light dependent characteristics of studied compounds. Thermoelectric parameter like, Number of Seebeck effect (S), charge carrier (n), magnetic susceptibility, power factor (PF), electrical conductivity (σ/t), thermal conductivity K/t, and heat capacity are key characteristics for materials to study its ability of thermal behavior. These thermoelectric parameters were determined by using BoltzTraP code. By studying the numbers on various material properties, scientists are uncovering new possibilities for creating sustainable materials for sustainable gadgets.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112432"},"PeriodicalIF":4.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-04DOI: 10.1016/j.jpcs.2024.112430
Omar Zayed , Ghulam M. Mustafa , Fawziah Alhajri , G.I. Ameereh , Tariq M. Al-Daraghmeh , Bisma Younas , Majed Y. Almashnowi , N. Sfina , Q. Mahmood
Novel Zintl phases exhibiting promising thermoelectric properties have garnered considerable traction, largely attributed to the accuracy of computational estimates. In the present investigation, the density functional theory-based WIEN2k code is employed to analyze the structural, optoelectronic, and transport behavior of the BaAg2X2 (X = S, Se, Te) Zintl phase. All these compositions belong to the stable trigonal phase with nominal expansion in the unit cell with the replacement of S with Se and Te. A negative value of enthalpy of formation of −2.30, −2.0, and −1.80 for BaAg2S2, BaAg2Se2, and BaAg2Te2, respectively, assures their thermodynamic stability. These compositions demonstrate dynamic stability, as evidenced by the nonexistence of negative (-ve) frequency values in their phonon spectra. Increasing the size of chalcogens enhances the spin-orbit coupling and reduces the bandgap value from 2.10 to 1.55 eV. The examination of optical response suggests that studied compositions display high absorption and low energy loss in the visible range, rendering them suitable for optoelectronic devices. The temperature-dependent transport behavior is computed using BoltzTrap code, and the RT value of power factor is recorded as 0.89 × 1011, 0.65 × 1011, and 0.54 × 1011 Wm− 1K− 2 for BaAg2X2 (X = S, Se, Te). A high power factor value at elevated temperatures indicates the promising efficacy of studied compositions in thermoelectric device applications.
新型 Zintl 相表现出良好的热电特性，在很大程度上归功于计算估算的准确性，因此获得了相当大的关注。本研究采用基于密度泛函理论的 WIEN2k 代码来分析 BaAg2X2（X = S、Se、Te）Zintl 相的结构、光电和传输行为。所有这些成分都属于稳定的三方相，随着 S 与 Se 和 Te 的置换，单位晶胞中的 S 名义膨胀。BaAg2S2、BaAg2Se2 和 BaAg2Te2 的形成焓分别为-2.30、-2.0 和-1.80，这一负值确保了它们的热力学稳定性。这些成分显示出动态稳定性，其声子谱图中不存在负（-ve）频率值就是证明。增加缩醛的尺寸会增强自旋轨道耦合，并将带隙值从 2.10 eV 降至 1.55 eV。对光学响应的研究表明，所研究的成分在可见光范围内具有高吸收率和低能量损失，因此适合用于光电设备。使用 BoltzTrap 代码计算了随温度变化的传输行为，BaAg2X2（X = S、Se、Te）的功率因数 RT 值分别为 0.89 × 1011、0.65 × 1011 和 0.54 × 1011 Wm- 1K-2。高温下的高功率因数值表明，所研究的成分在热电设备应用中具有良好的功效。
{"title":"First principle study of electronic, optoelectronic, and thermoelectric properties of zintl phase alloys BaAg2X2 (X = S, Se, Te) for renewable energy","authors":"Omar Zayed , Ghulam M. Mustafa , Fawziah Alhajri , G.I. Ameereh , Tariq M. Al-Daraghmeh , Bisma Younas , Majed Y. Almashnowi , N. Sfina , Q. Mahmood","doi":"10.1016/j.jpcs.2024.112430","DOIUrl":"10.1016/j.jpcs.2024.112430","url":null,"abstract":"<div><div>Novel Zintl phases exhibiting promising thermoelectric properties have garnered considerable traction, largely attributed to the accuracy of computational estimates. In the present investigation, the density functional theory-based WIEN2k code is employed to analyze the structural, optoelectronic, and transport behavior of the BaAg<sub>2</sub>X<sub>2</sub> (X = S, Se, Te) Zintl phase. All these compositions belong to the stable trigonal phase with nominal expansion in the unit cell with the replacement of S with Se and Te. A negative value of enthalpy of formation of −2.30, −2.0, and −1.80 for BaAg<sub>2</sub>S<sub>2</sub>, BaAg<sub>2</sub>Se<sub>2</sub>, and BaAg<sub>2</sub>Te<sub>2</sub>, respectively, assures their thermodynamic stability. These compositions demonstrate dynamic stability, as evidenced by the nonexistence of negative (-ve) frequency values in their phonon spectra. Increasing the size of chalcogens enhances the spin-orbit coupling and reduces the bandgap value from 2.10 to 1.55 eV. The examination of optical response suggests that studied compositions display high absorption and low energy loss in the visible range, rendering them suitable for optoelectronic devices. The temperature-dependent transport behavior is computed using BoltzTrap code, and the RT value of power factor is recorded as 0.89 × 10<sup>11</sup>, 0.65 × 10<sup>11,</sup> and 0.54 × 10<sup>11</sup> Wm<sup>− 1</sup>K<sup>− 2</sup> for BaAg<sub>2</sub>X<sub>2</sub> (X = S, Se, Te). A high power factor value at elevated temperatures indicates the promising efficacy of studied compositions in thermoelectric device applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112430"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-04DOI: 10.1016/j.jpcs.2024.112433
Q. Mahmood , Ghulam M. Mustafa , Bisma Younas , S. Bouzgarrou , A.I. Aljameel , Mohsenah H.J. Mashniwi , Majed Y. Almashnowi , N. Sfina
Controlling the spin degree of freedom in electronics paves the way for novel approaches to employ, relocate, and store data at accelerated rates. In this regard, an in-depth examination of the structural, electronic, magnetic, and transport behaviour of CdCe2×4 (X = S, Se, Te) is undertaken. It is observed that ferromagnetic states exhibit higher energy release compared to antiferromagnetic states. Room temperature ferromagnetism is characterized by the Tc and spin-polarized density of states. The underlying mechanism in ferromagnetic behaviour is elicited in terms of crystal field energy, double exchange mechanism, exchange energies, and constants. The magnetic moment shift from Ce to other NM sites (Cd, X) is identified as a mechanism sustaining ferromagnetic character through electron exchange, thereby preventing clustering. Furthermore, the temperature-dependent thermoelectric properties are investigated, encompassing electrical and thermal conductivity, Seebeck coefficient, and power factor, recommending exploration of spinels as potential candidates for sustainable energy devices.
{"title":"Study of structural, magnetic, and thermoelectric properties of rare earth-based CdCe2X4 (X = S, Se, Te) spinels for Spintronic and energy harvesting applications","authors":"Q. Mahmood , Ghulam M. Mustafa , Bisma Younas , S. Bouzgarrou , A.I. Aljameel , Mohsenah H.J. Mashniwi , Majed Y. Almashnowi , N. Sfina","doi":"10.1016/j.jpcs.2024.112433","DOIUrl":"10.1016/j.jpcs.2024.112433","url":null,"abstract":"<div><div>Controlling the spin degree of freedom in electronics paves the way for novel approaches to employ, relocate, and store data at accelerated rates. In this regard, an in-depth examination of the structural, electronic, magnetic, and transport behaviour of CdCe<sub>2</sub>×<sub>4</sub> (X = S, Se, Te) is undertaken. It is observed that ferromagnetic states exhibit higher energy release compared to antiferromagnetic states. Room temperature ferromagnetism is characterized by the T<sub>c</sub> and spin-polarized density of states. The underlying mechanism in ferromagnetic behaviour is elicited in terms of crystal field energy, double exchange mechanism, exchange energies, and constants. The magnetic moment shift from Ce to other NM sites (Cd, X) is identified as a mechanism sustaining ferromagnetic character through electron exchange, thereby preventing clustering. Furthermore, the temperature-dependent thermoelectric properties are investigated, encompassing electrical and thermal conductivity, Seebeck coefficient, and power factor, recommending exploration of spinels as potential candidates for sustainable energy devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112433"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-04DOI: 10.1016/j.jpcs.2024.112423
Cheng Qian , Bin Xu , Qinglin Liu , Wenxu Zhao , Qiong Yang , Yusheng Wang , Minglei Zhang , Lin Yi
Based on first principles, we have investigated the electronic structure, magnetic and optical properties of monolayer Janus SnSSe mono and co-doped Fe, Mn, Cr atoms. Without doping, the monolayer SnSSe is a nonmagnetic semiconductor, and with the doping of Fe, Mn, and Cr atoms, the bandgap of the monolayer SnSSe decreases significantly and succeeds in generating magnetic moments in the range of 2.18 μB–5.88 μB. We have specifically investigated five possible configurations of (Fe, Mn), (Fe, Cr) and (Mn, Cr) co-doping, and the results show that the (Fe, Mn) co-doped systems tend to be FM, and the different doped configurations of the (Fe, Cr) system and the Mn–Cr system have different couplings, and that most of the magnetic properties of the doped systems originate from the d-orbitals of the TM atoms, with a small fraction originating from the p-orbitals of the S atoms and Se atoms. The calculation of optical properties shows that the doping of TM atoms improves the absorption intensity of SnSSe in the visible range to a certain extent. Our study shows that the introduction of appropriate dopants is beneficial to improve the magnetic and optical properties of monolayer SnSSe, and our study is expected to provide theoretical guidance for the fabrication of SnSSe-based optoelectronic devices and spintronic devices.
基于第一性原理，我们研究了单层Janus SnSSe单掺杂和共掺杂Fe、Mn、Cr原子的电子结构、磁性和光学性质。在没有掺杂的情况下，单层 SnSSe 是一种非磁性半导体，而随着铁、锰和铬原子的掺杂，单层 SnSSe 的带隙显著减小，并成功地产生了 2.18 μB-5.88 μB 范围内的磁矩。我们具体研究了（Fe，Mn）、（Fe，Cr）和（Mn，Cr）共掺杂的五种可能构型，结果表明，（Fe，Mn）共掺杂体系趋向于调频，（Fe，Cr）体系和 Mn-Cr 体系的不同掺杂构型具有不同的耦合，掺杂体系的大部分磁性源于 TM 原子的 d 轨道，小部分源于 S 原子和 Se 原子的 p 轨道。光学性质的计算表明，TM 原子的掺杂在一定程度上提高了 SnSSe 在可见光范围内的吸收强度。我们的研究表明，引入适当的掺杂剂有利于改善单层锡硒的磁学和光学性质，我们的研究有望为制造基于锡硒的光电器件和自旋电子器件提供理论指导。
{"title":"Electronic, magnetic and optical properties of (Fe, Mn, Cr) co-doped Janus monolayer SnSSe","authors":"Cheng Qian , Bin Xu , Qinglin Liu , Wenxu Zhao , Qiong Yang , Yusheng Wang , Minglei Zhang , Lin Yi","doi":"10.1016/j.jpcs.2024.112423","DOIUrl":"10.1016/j.jpcs.2024.112423","url":null,"abstract":"<div><div>Based on first principles, we have investigated the electronic structure, magnetic and optical properties of monolayer Janus SnSSe mono and co-doped Fe, Mn, Cr atoms. Without doping, the monolayer SnSSe is a nonmagnetic semiconductor, and with the doping of Fe, Mn, and Cr atoms, the bandgap of the monolayer SnSSe decreases significantly and succeeds in generating magnetic moments in the range of 2.18 μB–5.88 μB. We have specifically investigated five possible configurations of (Fe, Mn), (Fe, Cr) and (Mn, Cr) co-doping, and the results show that the (Fe, Mn) co-doped systems tend to be FM, and the different doped configurations of the (Fe, Cr) system and the Mn–Cr system have different couplings, and that most of the magnetic properties of the doped systems originate from the d-orbitals of the TM atoms, with a small fraction originating from the p-orbitals of the S atoms and Se atoms. The calculation of optical properties shows that the doping of TM atoms improves the absorption intensity of SnSSe in the visible range to a certain extent. Our study shows that the introduction of appropriate dopants is beneficial to improve the magnetic and optical properties of monolayer SnSSe, and our study is expected to provide theoretical guidance for the fabrication of SnSSe-based optoelectronic devices and spintronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112423"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Inorganic perovskite-based substances have become a major attraction to solar technology. Inorganic cubic perovskites have generated a heap of fascination owing to their distinctive optical, electrical, and structural features. The photovoltaic and optoelectronic industries prioritize lead-free, atomically tailored metal halide perovskites due to the need to address lead (Pb) toxicity and instability. This study assessed the optical, structural, and electrical parameters of Pb-free inorganic halide perovskites as a function of biaxial compressive and tensile strain, leveraging first-principles density-functional theory (FP-DFT). Refractive index, absorption coefficient, reflectivity, dielectric function, and tolerance factor are a few additional optical parameters that are computed and processed. The bandgap of the planar molecule is 0.412 eV (PBE) when SOC is not applied. The bandgap reduces to 0.363 eV (PBE) at its Γ(gamma) and R-point when the subjective SOC effect is taken into consideration. This compound's bandgap will narrow under tensile strain and expand under compressive strain, depending on whether the SOC effect is applied or not. Several elastic factors are anticipated, including the bulk modulus, Pugh's ratio, elastic constants, anisotropic factors, and Poisson's ratio. Electronic property calculations using band mechanism and density of states (DOS) suggest that have a bandgap that is indirect and semiconductive. The elastic properties of this material were found to be mechanically stable, anisotropic, and ductile. In the photon energy range suitable for solar cells, the spikes in the dielectric constant of are seen. Our findings point to the prospect of as a non-toxic, high-performance, low-cost material for implementation in solar cells and different semiconductor devices.
{"title":"Strain effect on the physical properties of novel Mg3NI3 perovskite material: First principle DFT analysis","authors":"I.K. Gusral Ghosh Apurba , Md Rasidul Islam , Md Shizer Rahman , Nazia Iram , Md Ferdous Rahman , Sohail Ahmad","doi":"10.1016/j.jpcs.2024.112435","DOIUrl":"10.1016/j.jpcs.2024.112435","url":null,"abstract":"<div><div>Inorganic perovskite-based substances have become a major attraction to solar technology. Inorganic cubic <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> perovskites have generated a heap of fascination owing to their distinctive optical, electrical, and structural features. The photovoltaic and optoelectronic industries prioritize lead-free, atomically tailored metal halide perovskites due to the need to address lead (Pb) toxicity and instability. This study assessed the optical, structural, and electrical parameters of Pb-free inorganic halide perovskites <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> as a function of biaxial compressive and tensile strain, leveraging first-principles density-functional theory (FP-DFT). Refractive index, absorption coefficient, reflectivity, dielectric function, and tolerance factor are a few additional optical parameters that are computed and processed. The bandgap of the planar <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> molecule is 0.412 eV (PBE) when SOC is not applied. The bandgap reduces to 0.363 eV (PBE) at its Γ(gamma) and R-point when the subjective SOC effect is taken into consideration. This compound's bandgap will narrow under tensile strain and expand under compressive strain, depending on whether the SOC effect is applied or not. Several elastic factors are anticipated, including the bulk modulus, Pugh's ratio, elastic constants, anisotropic factors, and Poisson's ratio. Electronic property calculations using band mechanism and density of states (DOS) suggest that <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> have a bandgap that is indirect and semiconductive. The elastic properties of this material were found to be mechanically stable, anisotropic, and ductile. In the photon energy range suitable for solar cells, the spikes in the dielectric constant of <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> are seen. Our findings point to the prospect of <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> as a non-toxic, high-performance, low-cost material for implementation in solar cells and different semiconductor devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112435"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-04DOI: 10.1016/j.jpcs.2024.112437
Md. Harun-Or-Rashid , Md. Ferdous Rahman , Mongi Amami , Lamia Ben Farhat , Md. Monirul Islam , Abdellah Benami
Lead-free ABX3 inorganic perovskites, where A = Cs, Rb; BSn, Ge; and X = I, Br, Cl, have recently gained significant attention due to their remarkable optical, structural, and electronic properties, as well as their potential for solar cell applications. In this study, we thoroughly examined the optical, structural, and electronic properties of RbSnM3 (M = I, Br, Cl) perovskites through first-principles calculations and explored their application in a HTL-free solar cell structure using SCAPS-1D. Our analysis revealed that RbSnI3, RbSnBr3, and RbSnCl3 have direct band gaps of 0.828, 0.988, and 1.242 eV, respectively, using the HSE functional. The electron charge distribution indicates a strong ionic bond between Rb and the halides, as well as a significant covalent bond between Sn and the halides. Additionally, we calculated optical properties such as electron loss function, absorption coefficients, and the real and imaginary parts of the dielectric functions. We also explored the photovoltaic performance of RbSnM3 absorbers paired with a SnS2 ETL layer, investigating different thicknesses, defect densities, doping concentrations, and interface defect densities. The highest power conversion efficiencies (PCE) achieved were 26.38 %, 29.79 %, and 32.53 % for RbSnI3, RbSnBr3, and RbSnCl3 absorber layers, respectively, when paired with a SnS2 ETL. Overall, RbSnCl3 stands out as a highly promising absorber material for future photovoltaic devices, especially when combined with the SnS2 ETL layer.
{"title":"Exploring new lead-free halide perovskites RbSnM3 (M = I, Br, Cl) and achieving power conversion efficiency > 32 %","authors":"Md. Harun-Or-Rashid , Md. Ferdous Rahman , Mongi Amami , Lamia Ben Farhat , Md. Monirul Islam , Abdellah Benami","doi":"10.1016/j.jpcs.2024.112437","DOIUrl":"10.1016/j.jpcs.2024.112437","url":null,"abstract":"<div><div>Lead-free ABX<sub>3</sub> inorganic perovskites, where A = Cs, Rb; B<img>Sn, Ge; and X = I, Br, Cl, have recently gained significant attention due to their remarkable optical, structural, and electronic properties, as well as their potential for solar cell applications. In this study, we thoroughly examined the optical, structural, and electronic properties of RbSnM<sub>3</sub> (M = I, Br, Cl) perovskites through first-principles calculations and explored their application in a HTL-free solar cell structure using SCAPS-1D. Our analysis revealed that RbSnI<sub>3</sub>, RbSnBr<sub>3</sub>, and RbSnCl<sub>3</sub> have direct band gaps of 0.828, 0.988, and 1.242 eV, respectively, using the HSE functional. The electron charge distribution indicates a strong ionic bond between Rb and the halides, as well as a significant covalent bond between Sn and the halides. Additionally, we calculated optical properties such as electron loss function, absorption coefficients, and the real and imaginary parts of the dielectric functions. We also explored the photovoltaic performance of RbSnM<sub>3</sub> absorbers paired with a SnS<sub>2</sub> ETL layer, investigating different thicknesses, defect densities, doping concentrations, and interface defect densities. The highest power conversion efficiencies (PCE) achieved were 26.38 %, 29.79 %, and 32.53 % for RbSnI<sub>3</sub>, RbSnBr<sub>3</sub>, and RbSnCl<sub>3</sub> absorber layers, respectively, when paired with a SnS<sub>2</sub> ETL. Overall, RbSnCl<sub>3</sub> stands out as a highly promising absorber material for future photovoltaic devices, especially when combined with the SnS<sub>2</sub> ETL layer.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112437"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-04DOI: 10.1016/j.jpcs.2024.112436
Alok Kumar, Sushama M. Giripunje
The objective of this study is to explore the impact of various back surface field (BSF) layers including copper aluminium oxide (CuAlO2), Copper Antimony Sulphide (CuSbS2), Formamidinium tin triiodide (FASnI3), poly (3-hexylthiophene) P3HT to boost the output of conventional baseline CIGS solar cells structured. The device performance increases because of the minimized surface recombination velocity through heavily doped BSF layers, which increases the electric field at the rear contact. Among all proposed BSF layers CuAlO2 gives the best photoconversion efficiency (η) of 24.61 % followed by fill factor (FF) of 83.11 %, short circuit current density (JSC) of 35.87 mA/cm2, and open circuit voltage (VOC) of 0.82 V with quantum efficiency (QE) of ∼92 % for the whole visible range with the onset happening at ∼ 560 nm, thanks to the enhancement of carrier collection when BSF layer is incorporated. The novelty in this work is that for the first time with the CuAlO2 BSF layer, 24.61 % efficiency is reported at 1 μm CIGS layer thickness. We also examined how different BSFs affect the PV performance of the devices. The effect of temperature, the doping concentration of the BSFs, varying gallium proportion, JV & QE analysis, band diagram, and radiative recombination coefficient are varied to observe their impact on the PV parameters. This research introduces novel CIGS/CdS heterojunction configurations using various BSF layers to enhance efficiency, supporting the advancement of ultrathin, flexible, and tandem solar cell applications.
{"title":"A comparative numerical simulation study of CIGS solar cells with distinct back surface field layers for enhanced performance","authors":"Alok Kumar, Sushama M. Giripunje","doi":"10.1016/j.jpcs.2024.112436","DOIUrl":"10.1016/j.jpcs.2024.112436","url":null,"abstract":"<div><div>The objective of this study is to explore the impact of various back surface field (BSF) layers including copper aluminium oxide (CuAlO<sub>2</sub>), Copper Antimony Sulphide (CuSbS<sub>2</sub>), Formamidinium tin triiodide (FASnI<sub>3</sub>), poly (3-hexylthiophene) P3HT to boost the output of conventional baseline CIGS solar cells structured. The device performance increases because of the minimized surface recombination velocity through heavily doped BSF layers, which increases the electric field at the rear contact. Among all proposed BSF layers CuAlO<sub>2</sub> gives the best photoconversion efficiency (η) of 24.61 % followed by fill factor (FF) of 83.11 %, short circuit current density (J<sub>SC</sub>) of 35.87 mA/cm<sup>2</sup>, and open circuit voltage (V<sub>OC</sub>) of 0.82 V with quantum efficiency (QE) of ∼92 % for the whole visible range with the onset happening at ∼ 560 nm, thanks to the enhancement of carrier collection when BSF layer is incorporated. The novelty in this work is that for the first time with the CuAlO<sub>2</sub> BSF layer, 24.61 % efficiency is reported at 1 μm CIGS layer thickness. We also examined how different BSFs affect the PV performance of the devices. The effect of temperature, the doping concentration of the BSFs, varying gallium proportion, JV & QE analysis, band diagram, and radiative recombination coefficient are varied to observe their impact on the PV parameters. This research introduces novel CIGS/CdS heterojunction configurations using various BSF layers to enhance efficiency, supporting the advancement of ultrathin, flexible, and tandem solar cell applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112436"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653024","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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