Pub Date : 2026-04-01Epub Date: 2026-02-14DOI: 10.1016/j.ssc.2026.116360
Zeshan Zada, Yufeng Li, Ye Tao, Jian-Tao Wang
AgGaP can crystallize in orthorhombic -phase and trigonal -phase, depending on the preparation method at ambient conditions. Using ab initio calculations, we perform a detailed study of the structural, electronic, and optical properties of AgGaP compounds in orthorhombic and trigonal symmetry under pressure. Our energy-volume calculations shows that the -phase is more stable than the -phase at ground state. Meanwhile, we identify a novel orthorhombic phase of AgGaP (-phase) with symmetry that is more stable than the original structure (-phase) above 30 GPa. This -phase is dynamically stable under elevated pressure and undergoes a semiconductor-to-metal transition driven by the formation of interlayer bonds. The observed strong optical absorption of the -phase suggests that these materials are promising candidates for use in solar cells. The discovery confirms a new high-pressure phase for AgGaP, providing a fundamental advance for designing tailored quaternary materials under extreme conditions.
{"title":"Structural, electronic, and optical properties of AgGaP2Se6 under pressure: An ab initio study","authors":"Zeshan Zada, Yufeng Li, Ye Tao, Jian-Tao Wang","doi":"10.1016/j.ssc.2026.116360","DOIUrl":"10.1016/j.ssc.2026.116360","url":null,"abstract":"<div><div>AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> can crystallize in orthorhombic <span><math><mi>α</mi></math></span>-phase and trigonal <span><math><mi>β</mi></math></span>-phase, depending on the preparation method at ambient conditions. Using ab initio calculations, we perform a detailed study of the structural, electronic, and optical properties of AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> compounds in orthorhombic and trigonal symmetry under pressure. Our energy-volume calculations shows that the <span><math><mi>β</mi></math></span>-phase is more stable than the <span><math><mi>α</mi></math></span>-phase at ground state. Meanwhile, we identify a novel orthorhombic phase of AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> (<span><math><mi>γ</mi></math></span>-phase) with <span><math><mrow><mi>P</mi><mi>b</mi><mi>c</mi><mi>a</mi></mrow></math></span> symmetry that is more stable than the original structure (<span><math><mi>β</mi></math></span>-phase) above <span><math><mo>∼</mo></math></span>30 GPa. This <span><math><mi>γ</mi></math></span>-phase is dynamically stable under elevated pressure and undergoes a semiconductor-to-metal transition driven by the formation of interlayer bonds. The observed strong optical absorption of the <span><math><mi>β</mi></math></span>-phase suggests that these materials are promising candidates for use in solar cells. The discovery confirms a new high-pressure phase for AgGaP<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mtext>Se</mtext></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span>, providing a fundamental advance for designing tailored quaternary materials under extreme conditions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116360"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386728","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the present work, a new group of borate glasses with a specific composition (55-x)B2O3-8CaO-13ZnO-(13+x)BaO-1Sm2O3, where x = 0, 3, 6, and 9 mol%, was synthesized to study the radiation shielding, optical, and mechanical capabilities. The optical features were evaluated based on the absorption spectra by using UV-Vis. Meanwhile, the Makishima-Mackenzie principle was employed to assess the mechanical features. The gamma ray shielding features were measured empirically employing specific sources. Adding barium oxide (BaO) led to a reduction in the glass stability based on the mechanical property evaluation and transformed from BO3 to BO4 with the addition of modifiers. The band gap exhibited a drop with the addition of BaO due to the formation of non-bridging oxygen. On the other hand, the effectiveness of adding BaO is noted on radiation shielding features, which showed improvement. The results indicate that the current glasses are suitable for use in radiation shielding.
{"title":"Enhancing gamma radiation shielding in Sm3+-doped B2O3-CaO-ZnO glasses via BaO incorporation: A correlative study of attenuation and material properties","authors":"Manjunatha , M.I. Sayyed , A.S. Bennal , Awatif Alshamari , Feras Alnaimat , Sulochana P. Melinmath , Sanaa Alhumaidi , M.H.A. Mhareb","doi":"10.1016/j.ssc.2026.116366","DOIUrl":"10.1016/j.ssc.2026.116366","url":null,"abstract":"<div><div>In the present work, a new group of borate glasses with a specific composition (55-x)B<sub>2</sub>O<sub>3</sub>-8CaO-13ZnO-(13+x)BaO-1Sm<sub>2</sub>O<sub>3</sub>, where x = 0, 3, 6, and 9 mol%, was synthesized to study the radiation shielding, optical, and mechanical capabilities. The optical features were evaluated based on the absorption spectra by using UV-Vis. Meanwhile, the Makishima-Mackenzie principle was employed to assess the mechanical features. The gamma ray shielding features were measured empirically employing specific sources. Adding barium oxide (BaO) led to a reduction in the glass stability based on the mechanical property evaluation and transformed from BO<sub>3</sub> to BO<sub>4</sub> with the addition of modifiers. The band gap exhibited a drop with the addition of BaO due to the formation of non-bridging oxygen. On the other hand, the effectiveness of adding BaO is noted on radiation shielding features, which showed improvement. The results indicate that the current glasses are suitable for use in radiation shielding.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116366"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-24DOI: 10.1016/j.ssc.2026.116379
Z. Fadil , A. Jabar , M. Naziruddin Khan , Abdulrahman A. Alsayyari , Chaitany Jayprakash Raorane , Seong-Cheol Kim
A Monte Carlo investigation of the bilayer borophene structure (BBS) with mixed spins (σ = 3/2, S = 5/2) is carried out to study magnetization plateaus and the effects of site dilution and temperature on this phenomenon. At low temperatures, the lattice is found to form six magnetization plateaus that depend on the effects of the exchange interaction and the crystal field anisotropy. Nonmagnetic dilution of the lattice decreases the height of the plateaus and the stability of the magnetized states as the temperature rises.
{"title":"Magnetic plateaus and dilution effects in bilayer borophene structure: A Monte Carlo study","authors":"Z. Fadil , A. Jabar , M. Naziruddin Khan , Abdulrahman A. Alsayyari , Chaitany Jayprakash Raorane , Seong-Cheol Kim","doi":"10.1016/j.ssc.2026.116379","DOIUrl":"10.1016/j.ssc.2026.116379","url":null,"abstract":"<div><div>A Monte Carlo investigation of the bilayer borophene structure (BBS) with mixed spins (<em>σ</em> = 3/2, <em>S</em> = 5/2) is carried out to study magnetization plateaus and the effects of site dilution and temperature on this phenomenon. At low temperatures, the lattice is found to form six magnetization plateaus that depend on the effects of the exchange interaction and the crystal field anisotropy. Nonmagnetic dilution of the lattice decreases the height of the plateaus and the stability of the magnetized states as the temperature rises.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116379"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386666","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-21DOI: 10.1016/j.ssc.2026.116372
S. Vishnu Priya , S. Gnanam , J. Gajendiran
Various solvent-mediated samarium oxide (Sm2O3) nanoparticles have been successfully synthesized using the microwave-assisted precipitation process. The structural, morphological, elemental, optical and electrochemical characteristics of the prepared Sm2O3 nanoparticles (SONPs) were examined using powder XRD, FTIR, SEM, EDX, TEM, UV, RTPL and CV analysis. The smaller particle size of cubic crystal-structured SONPs is examined in the range of ∼5-15 nm. Optical absorbance spectra exhibited the wide band gap values of the synthesized SONPs. The prominent blue-green emission bands were detected in the RTPL emission spectra due to the presence of surface-related defects. The electrochemical behaviour of the SONPs was primarily examined using CV analysis. The photodegradation of the synthesized SONPs was examined using methylene blue (MB) dye, and a photodegradation efficiency value of 88.8% was obtained.
{"title":"Synthesis and characterization of samarium oxide (Sm2O3) nanoparticles for testing electrochemical sensing and photocatalytic applications","authors":"S. Vishnu Priya , S. Gnanam , J. Gajendiran","doi":"10.1016/j.ssc.2026.116372","DOIUrl":"10.1016/j.ssc.2026.116372","url":null,"abstract":"<div><div>Various solvent-mediated samarium oxide (Sm<sub>2</sub>O<sub>3</sub>) nanoparticles have been successfully synthesized using the microwave-assisted precipitation process. The structural, morphological, elemental, optical and electrochemical characteristics of the prepared Sm<sub>2</sub>O<sub>3</sub> nanoparticles (SONPs) were examined using powder XRD, FTIR, SEM, EDX, TEM, UV, RTPL and CV analysis. The smaller particle size of cubic crystal-structured SONPs is examined in the range of ∼5-15 nm. Optical absorbance spectra exhibited the wide band gap values of the synthesized SONPs. The prominent blue-green emission bands were detected in the RTPL emission spectra due to the presence of surface-related defects. The electrochemical behaviour of the SONPs was primarily examined using CV analysis. The photodegradation of the synthesized SONPs was examined using methylene blue (MB) dye, and a photodegradation efficiency value of 88.8% was obtained.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116372"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-03DOI: 10.1016/j.ssc.2026.116334
S.K. Dedushenko , V.G. Kostishin , S.V. Stepanov
The Mössbauer isomer shift of elemental iron is linearly dependent on the radius of the iron atom. To interpret the change in the isomer shift, a qualitative analogy with the behavior of an electron density on a proton in a hydrogen atom H0, a hydrogen ion H−, a hydrogen molecule H2, and a molecular ion H2+ was used; the calculated ratios of these contact densities are 1 : 0.65: 0.914 : 0.406. This approach made it possible to explain the abnormally low values of the isomer shifts of atomic Fe in solid Ar and Xe matrices, and also to estimate the maximal value of the isomer shift of iron in compounds (∼1.8 mm s−1 relative to α-Fe).
元素铁的Mössbauer同分异构体位移与铁原子的半径呈线性关系。为了解释同分异构体位移的变化，定性地类比了氢原子H0、氢离子H−、氢分子H2和分子离子H2+中质子上的电子密度的行为；这些接触密度的计算比值为1:0 .65:0.914:0.406。这种方法可以解释固体Ar和Xe基体中原子铁的异常低的同分异构体位移值，也可以估计化合物中铁的同分异构体位移的最大值（相对于α-Fe约1.8 mm s−1）。
{"title":"On the Mössbauer isomer shift of elemental iron","authors":"S.K. Dedushenko , V.G. Kostishin , S.V. Stepanov","doi":"10.1016/j.ssc.2026.116334","DOIUrl":"10.1016/j.ssc.2026.116334","url":null,"abstract":"<div><div>The Mössbauer isomer shift of elemental iron is linearly dependent on the radius of the iron atom. To interpret the change in the isomer shift, a qualitative analogy with the behavior of an electron density on a proton in a hydrogen atom H<sup>0</sup>, a hydrogen ion H<strong><sup>−</sup></strong>, a hydrogen molecule H<sub>2</sub>, and a molecular ion H<sub>2</sub><sup>+</sup> was used; the calculated ratios of these contact densities are 1 : 0.65: 0.914 : 0.406. This approach made it possible to explain the abnormally low values of the isomer shifts of atomic Fe in solid Ar and Xe matrices, and also to estimate the maximal value of the isomer shift of iron in compounds (∼1.8 mm s<sup>−1</sup> relative to α-Fe).</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116334"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-24DOI: 10.1016/j.ssc.2026.116385
S. Dahri , A. Jabar , L. Bahmad , L.B. Drissi , R. Ahl Laamara
First-principles calculations have been performed in this research to assess the electronic, optical, and thermal properties of a non-magnetic metal in a 2D form, in a fully systematic manner. While examining the electronic structure, the considerable conductivity and thus the prospective use of the material as electrodes in energy storage devices, interconnects, and even nanoelectronic devices, was confirmed. It also possesses great dielectric properties and good light absorption in a few energy bands, which implies that it may be used to make transparent conductive films, photodetectors, and even devices that use plasmonics. The material was also subjected to a study of its thermodynamic properties (specific heat, Debye temperature, and entropy) under a range of temperatures and pressures and was found to be of excellent structural stability and operational stability under a myriad of conditions. For flexible electronics, high-speed devices at the nanoscale, sensors, and optoelectronics, this material is likely of great importance because of its high electrical conductivity, increased thermal stability, and the ability to optically adjust and control temperature. The future potential concerning non-magnetic 2D metals is promising.
{"title":"Density functional theory study of 2D metallic XSeS (X=Pb, Bi) monolayers","authors":"S. Dahri , A. Jabar , L. Bahmad , L.B. Drissi , R. Ahl Laamara","doi":"10.1016/j.ssc.2026.116385","DOIUrl":"10.1016/j.ssc.2026.116385","url":null,"abstract":"<div><div>First-principles calculations have been performed in this research to assess the electronic, optical, and thermal properties of a non-magnetic metal in a 2D form, in a fully systematic manner. While examining the electronic structure, the considerable conductivity and thus the prospective use of the material as electrodes in energy storage devices, interconnects, and even nanoelectronic devices, was confirmed. It also possesses great dielectric properties and good light absorption in a few energy bands, which implies that it may be used to make transparent conductive films, photodetectors, and even devices that use plasmonics. The material was also subjected to a study of its thermodynamic properties (specific heat, Debye temperature, and entropy) under a range of temperatures and pressures and was found to be of excellent structural stability and operational stability under a myriad of conditions. For flexible electronics, high-speed devices at the nanoscale, sensors, and optoelectronics, this material is likely of great importance because of its high electrical conductivity, increased thermal stability, and the ability to optically adjust and control temperature. The future potential concerning non-magnetic 2D metals is promising.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116385"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386668","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-21DOI: 10.1016/j.ssc.2026.116374
Arja Vani , Anusha Karumuri , Tinku Baidya
Dy1-xBaxFeO3 (x = 0 to 0.3) nanoparticles were synthesized via a sol–gel route, and their structural, morphological, magnetic, and electromagnetic properties were systematically investigated. X-ray diffraction and Rietveld refinement revealed a gradual transition from orthorhombic (Pbnm) to cubic (Pm3̅m) symmetry with increasing Ba content, accompanied by lattice expansion, reduced octahedral tilting, and a slight decrease in crystallite size. Raman spectroscopy confirmed the suppression of orthorhombic distortions and modifications in Fe-O bonding. XPS study indicated the coexistence of Fe3+ and Fe4+ ions, increasing the Fe4+/Fe3+ ratio with increasing Ba substitution up to 30%. Magnetic measurements demonstrated enhanced saturation and remanent magnetization with reduced coercivity, reflecting the modulation of spin interactions through Fe–O–Fe bond angle adjustments and double-exchange pathways. Electromagnetic studies in the 2–18 GHz range reveal that Dy1-xBaxFeO3 nanoparticles exhibit composition-dependent microwave absorption behavior; notably, the x = 0.1 sample delivers the best overall absorption performance with effective impedance matching at a reduced thickness of 3.2 mm, whereas the x = 0.3 composition achieves the strongest minimum reflection loss (RLmin = −35.2 dB). The results highlight the tunable structural, magnetic, and electromagnetic properties of Dy1-xBaxFeO3 nanoparticles, making them promising candidates for spintronic applications, magnetic sensors, and microwave absorbing devices.
{"title":"Synergistic enhancement of magnetic and microwave absorption properties in Ba substituted DyFeO3 perovskite","authors":"Arja Vani , Anusha Karumuri , Tinku Baidya","doi":"10.1016/j.ssc.2026.116374","DOIUrl":"10.1016/j.ssc.2026.116374","url":null,"abstract":"<div><div>Dy<sub>1-<em>x</em></sub>Ba<sub><em>x</em></sub>FeO<sub>3</sub> (<em>x</em> = 0 to 0.3) nanoparticles were synthesized via a sol–gel route, and their structural, morphological, magnetic, and electromagnetic properties were systematically investigated. X-ray diffraction and Rietveld refinement revealed a gradual transition from orthorhombic (<em>Pbnm</em>) to cubic (<em>Pm3̅m</em>) symmetry with increasing Ba content, accompanied by lattice expansion, reduced octahedral tilting, and a slight decrease in crystallite size. Raman spectroscopy confirmed the suppression of orthorhombic distortions and modifications in Fe-O bonding. XPS study indicated the coexistence of Fe<sup>3+</sup> and Fe<sup>4+</sup> ions, increasing the Fe<sup>4+</sup>/Fe<sup>3+</sup> ratio with increasing Ba substitution up to 30%. Magnetic measurements demonstrated enhanced saturation and remanent magnetization with reduced coercivity, reflecting the modulation of spin interactions through Fe–O–Fe bond angle adjustments and double-exchange pathways. Electromagnetic studies in the 2–18 GHz range reveal that Dy<sub>1-x</sub>Ba<sub>x</sub>FeO<sub>3</sub> nanoparticles exhibit composition-dependent microwave absorption behavior; notably, the <em>x</em> = 0.1 sample delivers the best overall absorption performance with effective impedance matching at a reduced thickness of 3.2 mm, whereas the <em>x</em> = 0.3 composition achieves the strongest minimum reflection loss (RL<sub>min</sub> = −35.2 dB). The results highlight the tunable structural, magnetic, and electromagnetic properties of Dy<sub>1-<em>x</em></sub>Ba<sub><em>x</em></sub>FeO<sub>3</sub> nanoparticles, making them promising candidates for spintronic applications, magnetic sensors, and microwave absorbing devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116374"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-16DOI: 10.1016/j.ssc.2026.116370
Xingyu Chen , Yuhuan Li , Zeyu Lin , Mai Hu , Wenlong Liu , Shenshen Zeng , Yonghui Du , Miao Zhang
The heterovalent doping technology based on lead halide perovskites enables precise control of the hole concentration in materials by tuning the doping concentration, thereby effectively achieving p-type doping. In this study, group-IB ions (Au, Ag, Cu) are introduced to partially substitute the Pb cation in CsPbBr3 at different concentrations. A systematic investigation is conducted on the structural stability, electronic structure, and optical properties of the doped perovskites using density functional theory. The results indicate that thermodynamically stable configurations are formed after doping, suggesting their feasibility for experimental synthesis. Through analysis of the band structures and density of states, it is found that ion doping can raise the position of the valence band, enabling it to cross the Fermi level, which facilitates the emergence of pronounced p-type semiconductor characteristics. Additionally, both the type and concentration of the dopant ions significantly influence the band gap of CsPbBr3, causing it to vary within the range of 1.10 eV to 2.51 eV. This variation further enhances the material's light absorption capability in the visible and infrared regions. The spectral-limited maximum efficiency is used to evaluate the photovoltaic efficiency of the studied materials. The results reveal a substantial improvement in photovoltaic efficiency for the doped perovskites compared to CsPbBr3, indicating their promising potential for application in p-n junction solar cells.
基于卤化铅钙钛矿的杂价掺杂技术可以通过调整掺杂浓度来精确控制材料中的空穴浓度，从而有效地实现p型掺杂。在本研究中，引入族ib离子（Au, Ag, Cu）在不同浓度下部分取代CsPbBr3中的Pb阳离子。利用密度泛函理论对掺杂钙钛矿的结构稳定性、电子结构和光学性质进行了系统的研究。结果表明，掺杂后形成了热力学稳定的构型，表明了实验合成的可行性。通过对能带结构和态密度的分析，发现离子掺杂可以提高价带的位置，使其能够越过费米能级，从而有利于出现明显的p型半导体特性。此外，掺杂离子的种类和浓度对CsPbBr3的带隙有显著影响，使其在1.10 eV ~ 2.51 eV范围内变化。这种变化进一步增强了材料在可见光和红外区的光吸收能力。利用光谱限制的最大效率来评价所研究材料的光伏效率。结果显示，与CsPbBr3相比，掺杂钙钛矿的光伏效率有了实质性的提高，表明它们在p-n结太阳能电池中的应用前景广阔。
{"title":"Tunable p-type doping in CsPbBr3 via group IB metals for enhanced solar cell performance","authors":"Xingyu Chen , Yuhuan Li , Zeyu Lin , Mai Hu , Wenlong Liu , Shenshen Zeng , Yonghui Du , Miao Zhang","doi":"10.1016/j.ssc.2026.116370","DOIUrl":"10.1016/j.ssc.2026.116370","url":null,"abstract":"<div><div>The heterovalent doping technology based on lead halide perovskites enables precise control of the hole concentration in materials by tuning the doping concentration, thereby effectively achieving p-type doping. In this study, group-IB ions (Au, Ag, Cu) are introduced to partially substitute the Pb cation in CsPbBr<sub>3</sub> at different concentrations. A systematic investigation is conducted on the structural stability, electronic structure, and optical properties of the doped perovskites using density functional theory. The results indicate that thermodynamically stable configurations are formed after doping, suggesting their feasibility for experimental synthesis. Through analysis of the band structures and density of states, it is found that ion doping can raise the position of the valence band, enabling it to cross the Fermi level, which facilitates the emergence of pronounced p-type semiconductor characteristics. Additionally, both the type and concentration of the dopant ions significantly influence the band gap of CsPbBr<sub>3</sub>, causing it to vary within the range of 1.10 eV to 2.51 eV. This variation further enhances the material's light absorption capability in the visible and infrared regions. The spectral-limited maximum efficiency is used to evaluate the photovoltaic efficiency of the studied materials. The results reveal a substantial improvement in photovoltaic efficiency for the doped perovskites compared to CsPbBr<sub>3</sub>, indicating their promising potential for application in p-n junction solar cells.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116370"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-23DOI: 10.1016/j.ssc.2026.116376
Changwoo Lee , Dae-Young Jeon
Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs), such as MoS2, provide advantages such as good surface roughness without dangling bonds, diverse electronic and optical properties, and a desirable bandgap. In particular, multi-layer MoS2 shows great potential for advanced field-effect transistor (FET)-based applications. In this study, multi-layer MoS2 FETs were fabricated and subjected to systematic reactive ion etching (RIE) with CF4 plasma. This process dramatically improved the on-current to off-current (Ion/Ioff) ratio in a device in which the MoS2 channel was thinned. The effective thickness of the MoS2 channel with respect to the doping concentration, fluorinated surface, and maximum depletion width (Dmax) are discussed in detail to verify the experimental results.
{"title":"Enhanced Ion/Ioff ratio and controlled threshold voltage in multi-layer MoS2 transistors thinned by a reactive-ion etching process","authors":"Changwoo Lee , Dae-Young Jeon","doi":"10.1016/j.ssc.2026.116376","DOIUrl":"10.1016/j.ssc.2026.116376","url":null,"abstract":"<div><div>Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs), such as MoS<sub>2</sub>, provide advantages such as good surface roughness without dangling bonds, diverse electronic and optical properties, and a desirable bandgap. In particular, multi-layer MoS<sub>2</sub> shows great potential for advanced field-effect transistor (FET)-based applications. In this study, multi-layer MoS<sub>2</sub> FETs were fabricated and subjected to systematic reactive ion etching (RIE) with CF<sub>4</sub> plasma. This process dramatically improved the on-current to off-current (I<sub>on</sub>/I<sub>off</sub>) ratio in a device in which the MoS<sub>2</sub> channel was thinned. The effective thickness of the MoS<sub>2</sub> channel with respect to the doping concentration, fluorinated surface, and maximum depletion width (D<sub>max</sub>) are discussed in detail to verify the experimental results.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116376"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-04-01Epub Date: 2026-02-18DOI: 10.1016/j.ssc.2026.116367
Lokanadham Marrapu , D. Rama Sekhara Reddy
The Sm1-xGdxFeO3 nanoparticles (x = 0.0, 0.1, 0.2, 0.3, and 0.4) were synthesized via a sol-gel method to systematically investigate the effect of Gd substitution on the structural, magnetic, and optical properties of SmFeO3 orthoferrites. X-ray diffraction and Rietveld refinement confirmed that all compositions crystallize in a single-phase orthorhombically distorted perovskite structure with Pbnm symmetry, without any secondary phases. Progressive Gd3+ incorporation at the Sm3+ site induces lattice contraction, reducing the unit-cell volume from 241.5 Å3 (x = 0.0) to 239.0 Å3 (x = 0.3), accompanied by shortened Fe–O bond lengths (1.96 Å) and reduced Fe–O–Fe bond angles (151°), indicating enhanced FeO6 octahedral tilting. Raman spectroscopy further corroborated these structural distortions through systematic phonon-mode shifts. Transmission electron microscopy revealed quasi-spherical, well-dispersed nanoparticles with an average size of 42 nm and high crystallinity. Room-temperature M − H measurements showed weak ferromagnetic behavior for all compositions due to Dzyaloshinskii–Moriya interaction–driven spin canting of the antiferromagnetic Fe3+ sublattice. The Sm1-xGdxFeO3 nanoparticles (x = 0.3) sample exhibited optimal magnetic performance with a saturation magnetization of ∼3.1 emu g−1, remanent magnetization of ∼0.32 emu g−1, and coercive field of 420 Oe, arising from strengthened DM interaction and Gd–Fe superexchange coupling. Photoluminescence studies revealed enhanced upconversion emission at x = 0.3 due to efficient Gd3+→Sm3+ energy transfer, while higher Gd content led to concentration quenching and reduced luminescence. These results establish a strong structure–property correlation and identify Sm1-xGdxFeO3 nanoparticles (x = 0.3) as an optimal multifunctional material for spintronic, magnetic sensing, and photonic applications.
{"title":"Optimizing spin canting and upconversion emission in Gd-modified SmFeO3 nanocrystals prepared via sol-gel synthesis","authors":"Lokanadham Marrapu , D. Rama Sekhara Reddy","doi":"10.1016/j.ssc.2026.116367","DOIUrl":"10.1016/j.ssc.2026.116367","url":null,"abstract":"<div><div>The Sm<sub>1-<em>x</em></sub>Gd<sub><em>x</em></sub>FeO<sub>3</sub> nanoparticles (<em>x</em> = 0.0, 0.1, 0.2, 0.3, and 0.4) were synthesized via a sol-gel method to systematically investigate the effect of Gd substitution on the structural, magnetic, and optical properties of SmFeO<sub>3</sub> orthoferrites. X-ray diffraction and Rietveld refinement confirmed that all compositions crystallize in a single-phase orthorhombically distorted perovskite structure with <em>Pbnm</em> symmetry, without any secondary phases. Progressive Gd<sup>3+</sup> incorporation at the Sm<sup>3+</sup> site induces lattice contraction, reducing the unit-cell volume from 241.5 Å<sup>3</sup> (x = 0.0) to 239.0 Å<sup>3</sup> (<em>x</em> = 0.3), accompanied by shortened Fe–O bond lengths (1.96 Å) and reduced Fe–O–Fe bond angles (151°), indicating enhanced FeO<sub>6</sub> octahedral tilting. Raman spectroscopy further corroborated these structural distortions through systematic phonon-mode shifts. Transmission electron microscopy revealed quasi-spherical, well-dispersed nanoparticles with an average size of 42 nm and high crystallinity. Room-temperature M − H measurements showed weak ferromagnetic behavior for all compositions due to Dzyaloshinskii–Moriya interaction–driven spin canting of the antiferromagnetic Fe<sup>3+</sup> sublattice. The Sm<sub>1-<em>x</em></sub>Gd<sub><em>x</em></sub>FeO<sub>3</sub> nanoparticles (<em>x</em> = 0.3) sample exhibited optimal magnetic performance with a saturation magnetization of ∼3.1 emu g<sup>−1</sup>, remanent magnetization of ∼0.32 emu g<sup>−1</sup>, and coercive field of 420 Oe, arising from strengthened DM interaction and Gd–Fe superexchange coupling. Photoluminescence studies revealed enhanced upconversion emission at <em>x</em> = 0.3 due to efficient Gd<sup>3+</sup>→Sm<sup>3+</sup> energy transfer, while higher Gd content led to concentration quenching and reduced luminescence. These results establish a strong structure–property correlation and identify Sm<sub>1-<em>x</em></sub>Gd<sub><em>x</em></sub>FeO<sub>3</sub> nanoparticles (<em>x</em> = 0.3) as an optimal multifunctional material for spintronic, magnetic sensing, and photonic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"411 ","pages":"Article 116367"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147386671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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