Pub Date : 2026-03-01Epub Date: 2026-02-02DOI: 10.1016/j.ssc.2026.116332
Bonisha Britto, Rajakumari Rajaram
Alternative, sustainable materials are urgently needed for energy conversion and storage amid escalating global energy demands. Herein, hydrothermal Y2O3/MWCNT nanocomposites (optimal Y2O3/MWCNTs-2) pioneer defect-engineered rare-earth synergy for supercapacitors and water splitting, achieving record-low RCT = 38 Ω, specific capacitance of 464 F g−1, and 97% retention, distinguishing from TMO/CNT via exceptional stability and bifunctionality. The crystallinity and phase purity of the produced materials were validated by structural investigation employing XRD. FTIR spectroscopy confirmed the effective production of the composite by revealing separate vibrational bands that corresponded to both carbon and Y2O3. The structural integrity of the nanocomposite was confirmed by HR-TEM analysis, which offered comprehensive insights into tube length, lattice fringes, and SAED patterns. FESEM pictures showed the preservation of the tubular shape.
Electrochemical tests were carried out to assess the materials' capacitive and catalytic capabilities. Electrochemical tests revealed pseudocapacitive CV behavior. Y3O3/MWCNTs −2 demonstrated exceptional bifunctional activity in electrocatalytic evaluations, exhibiting a low overpotential of 70 mV for the oxygen evolution reaction (OER) and 437 mV for the hydrogen evolution reaction (HER). These findings show that the material has two uses, which makes it a promising option for next-generation devices that produce hydrogen and store energy.
在全球能源需求不断上升的背景下，能源转换和储存迫切需要可替代的、可持续的材料。本文中，水热Y2O3/MWCNT纳米复合材料（最佳的Y2O3/MWCNTs-2）是缺陷工程稀土协同超级电容器和水分解的先驱，实现了创纪录的低RCT = 38 Ω，比电容为464 F g−1，保留率为97%，与TMO/CNT相比，具有卓越的稳定性和双功能。用XRD对制备的材料进行了结构分析，验证了材料的结晶度和相纯度。FTIR光谱通过揭示分别对应于碳和Y2O3的振动带证实了复合材料的有效生产。通过HR-TEM分析证实了纳米复合材料的结构完整性，并对管长、晶格条纹和SAED模式提供了全面的了解。FESEM图像显示管状结构的保存。进行了电化学测试，以评估材料的电容和催化能力。电化学测试显示假电容CV行为。Y3O3/MWCNTs−2在电催化评价中表现出优异的双功能活性，在析氧反应（OER）和析氢反应（HER）中表现出低过电位，分别为70 mV和437 mV。这些发现表明，这种材料有两种用途，这使得它成为下一代产生氢气和储存能量的设备的一个有希望的选择。
{"title":"Synthesis and bifunctional electrochemical performance of Y2O3/MWCNT nanocomposites for supercapacitor and water splitting applications","authors":"Bonisha Britto, Rajakumari Rajaram","doi":"10.1016/j.ssc.2026.116332","DOIUrl":"10.1016/j.ssc.2026.116332","url":null,"abstract":"<div><div>Alternative, sustainable materials are urgently needed for energy conversion and storage amid escalating global energy demands. Herein, hydrothermal Y<sub>2</sub>O<sub>3</sub>/MWCNT nanocomposites (optimal Y<sub>2</sub>O<sub>3</sub>/MWCNTs-2) pioneer defect-engineered rare-earth synergy for supercapacitors and water splitting, achieving record-low R<sub>CT</sub> = 38 Ω, specific capacitance of 464 F g<sup>−1</sup>, and 97% retention, distinguishing from TMO/CNT via exceptional stability and bifunctionality. The crystallinity and phase purity of the produced materials were validated by structural investigation employing XRD. FTIR spectroscopy confirmed the effective production of the composite by revealing separate vibrational bands that corresponded to both carbon and Y<sub>2</sub>O<sub>3</sub>. The structural integrity of the nanocomposite was confirmed by HR-TEM analysis, which offered comprehensive insights into tube length, lattice fringes, and SAED patterns. FESEM pictures showed the preservation of the tubular shape.</div><div>Electrochemical tests were carried out to assess the materials' capacitive and catalytic capabilities. Electrochemical tests revealed pseudocapacitive CV behavior. Y<sub>3</sub>O<sub>3</sub>/MWCNTs −2 demonstrated exceptional bifunctional activity in electrocatalytic evaluations, exhibiting a low overpotential of 70 mV for the oxygen evolution reaction (OER) and 437 mV for the hydrogen evolution reaction (HER). These findings show that the material has two uses, which makes it a promising option for next-generation devices that produce hydrogen and store energy.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116332"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186353","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 : 2026-03-01Epub Date: 2026-01-29DOI: 10.1016/j.ssc.2026.116335
Piotr Urbanowicz , Tadeusz Groń , Grażyna Dąbrowska , Elżbieta Filipek , Bogdan Sawicki , Marcin Fijałkowski
A solid insulating ceramic solution with the general formula CuTa2-xSbxO6 and limited homogeneity range (0 < x ≤ 0.5), obtained via a high-temperature solid-state reaction was subjected to dielectric and electrical studies as well as thermoelectric characterization. For this purpose, measurements of the dielectric constant, electrical conductivity and thermopower were carried out. Based on the fitting of the experimental thermopower data using the semi-empirical model proposed by Matoba, Anzai, and Fujimori, the components of the thermopower were determined: diffusion, phonon drag and variable-range hopping. The Fermi energy determined from the diffusive component enabled the estimation of the position of the n-type doping levels within the forbidden gap, located below the bottom of the conduction band. Their presence is supported by high values of the variable-range hopping contribution.
{"title":"Thermoelectric power of ceramic CuTa2O6:Sb semiconductors","authors":"Piotr Urbanowicz , Tadeusz Groń , Grażyna Dąbrowska , Elżbieta Filipek , Bogdan Sawicki , Marcin Fijałkowski","doi":"10.1016/j.ssc.2026.116335","DOIUrl":"10.1016/j.ssc.2026.116335","url":null,"abstract":"<div><div>A solid insulating ceramic solution with the general formula CuTa<sub>2-x</sub>Sb<sub>x</sub>O<sub>6</sub> and limited homogeneity range (0 < x ≤ 0.5), obtained via a high-temperature solid-state reaction was subjected to dielectric and electrical studies as well as thermoelectric characterization. For this purpose, measurements of the dielectric constant, electrical conductivity and thermopower were carried out. Based on the fitting of the experimental thermopower data using the semi-empirical model proposed by Matoba, Anzai, and Fujimori, the components of the thermopower were determined: diffusion, phonon drag and variable-range hopping. The Fermi energy determined from the diffusive component enabled the estimation of the position of the n-type doping levels within the forbidden gap, located below the bottom of the conduction band. Their presence is supported by high values of the variable-range hopping contribution.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116335"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186384","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 : 2026-03-01Epub Date: 2026-02-04DOI: 10.1016/j.ssc.2026.116340
Salman Ahmed , Ghalib Ul Islam , Mohammad Nasir , Abdul Majid , Manan Ali , Masood Yousaf , Muhammad Farhat Ullah , Amina Salhi , Ilkhom Khaydarov , M. Ijaz Khan
Lead-free halide double perovskites have been proven as promising materials for sustainable optoelectronic and energy harvesting applications. In this work, density functional theory (DFT) calculations with the aid of CASTEP code was used to study the effect of partial B-site cation replacement, on the properties of Rb2NaScI6. We replaced 1 out of 4 Na atoms (x = 0.25) with Cu and Ag, yielding Rb2Na0.75Cu0.25ScI6 and Rb2Na0.75Ag0.25ScI6. The PBE-GGA functional was used to treat the exchange-correlation potential with Norm conserving Pseudo-potential. Structural optimization showed stable cubic phases for all three compounds. Elastic property calculations confirmed mechanical stability and revealed a slight reduction in stiffness upon doping. The calculated electronic band structure revealed a significant decrease in the band gap values from 2.42 eV for the pristine compound to 1.76 eV for the Ag-doped and 1.53 eV for the Cu-doped variant, that indicates, the materials are now more promising candidates for real world solar cell applications as they can now harvest broader range of photons from the sun. Furthermore, the doped systems showed enhanced optical properties including conductivity and absorption coefficients in the low-energy region. Calculations of the thermoelectric properties through Boltzmann transport theory predicts a significant improvement in the figure of merit (ZT), from 0.726 (pristine) to 0.747 (Ag-doped) and 0.813 (Cu-doped). The calculated results with partial substitution of Cu and Ag at B-site effectively demonstrates the enhanced optoelectronic and transport properties of Rb2NaScI6, Proving these materials as promising candidates for high-efficiency, non-toxic photovoltaic cells and mid-temperature thermoelectric generators.
{"title":"Investigation of structural, mechanical, optoelectronic and thermoelectric features of Rb2Na1-xBxScI6 (B = Cu and Ag; x = 0, 0.25), for renewable energy applications","authors":"Salman Ahmed , Ghalib Ul Islam , Mohammad Nasir , Abdul Majid , Manan Ali , Masood Yousaf , Muhammad Farhat Ullah , Amina Salhi , Ilkhom Khaydarov , M. Ijaz Khan","doi":"10.1016/j.ssc.2026.116340","DOIUrl":"10.1016/j.ssc.2026.116340","url":null,"abstract":"<div><div>Lead-free halide double perovskites have been proven as promising materials for sustainable optoelectronic and energy harvesting applications. In this work, density functional theory (DFT) calculations with the aid of CASTEP code was used to study the effect of partial B-site cation replacement, on the properties of Rb<sub>2</sub>NaScI<sub>6</sub>. We replaced 1 out of 4 Na atoms (x = 0.25) with Cu and Ag, yielding Rb<sub>2</sub>Na<sub>0.75</sub>Cu<sub>0.25</sub>ScI<sub>6</sub> and Rb<sub>2</sub>Na<sub>0.75</sub>Ag<sub>0.25</sub>ScI<sub>6</sub>. The PBE-GGA functional was used to treat the exchange-correlation potential with Norm conserving Pseudo-potential. Structural optimization showed stable cubic phases for all three compounds. Elastic property calculations confirmed mechanical stability and revealed a slight reduction in stiffness upon doping. The calculated electronic band structure revealed a significant decrease in the band gap values from 2.42 eV for the pristine compound to 1.76 eV for the Ag-doped and 1.53 eV for the Cu-doped variant, that indicates, the materials are now more promising candidates for real world solar cell applications as they can now harvest broader range of photons from the sun. Furthermore, the doped systems showed enhanced optical properties including conductivity and absorption coefficients in the low-energy region. Calculations of the thermoelectric properties through Boltzmann transport theory predicts a significant improvement in the figure of merit (ZT), from 0.726 (pristine) to 0.747 (Ag-doped) and 0.813 (Cu-doped). The calculated results with partial substitution of Cu and Ag at B-site effectively demonstrates the enhanced optoelectronic and transport properties of Rb<sub>2</sub>NaScI<sub>6</sub>, Proving these materials as promising candidates for high-efficiency, non-toxic photovoltaic cells and mid-temperature thermoelectric generators.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116340"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186349","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 : 2026-03-01Epub Date: 2026-01-22DOI: 10.1016/j.ssc.2026.116326
Mahmoud Diab , David S. Wilkinson , Jidong Kang
Understanding the bendability of Advanced High Strength Steels (AHSS) is critical for both the forming of components and improving crash worthiness. This paper addresses this for a Dual-Phase DP-980 steel. In tandem with experimental work presented elsewhere we have developed a Finite Element Analysis (FEA) to model both the 90° VDA V-Bend test and a simple 3-point bend test. The FEA utilizes HyperWorks and LS-DYNA as the simulation platforms. Multi-scale, multi-phase modeling is implemented, incorporating real microstructures to capture the stress and strain evolution of DP-980 steel throughout the respective bending procedures. In this framework, macro-scale models inform and drive micro-scale models, ensuring realistic strain localization. We have demonstrated that the strain histories for these two modes of bending are quite different, although the final strains are similar. We have used the model to demonstrate how altering the microstructure through modification of the Martensite Volume Fraction and the Carbon content, affects strain localization within both Ferrite and Martensite. Furthermore, varying the relative strengths of each microstructural phase has a large effect on phase strain partitioning which is known to be important to damage tolerance. The results help to establish a robust methodology for multi-scale bending simulations of multi-phase materials.
{"title":"Microstructurally-based multi-phase finite element analysis of bending in Advanced High Strength Steels (AHSS)","authors":"Mahmoud Diab , David S. Wilkinson , Jidong Kang","doi":"10.1016/j.ssc.2026.116326","DOIUrl":"10.1016/j.ssc.2026.116326","url":null,"abstract":"<div><div>Understanding the bendability of Advanced High Strength Steels (AHSS) is critical for both the forming of components and improving crash worthiness. This paper addresses this for a Dual-Phase DP-980 steel. In tandem with experimental work presented elsewhere we have developed a Finite Element Analysis (FEA) to model both the 90° VDA V-Bend test and a simple 3-point bend test. The FEA utilizes HyperWorks and LS-DYNA as the simulation platforms. Multi-scale, multi-phase modeling is implemented, incorporating real microstructures to capture the stress and strain evolution of DP-980 steel throughout the respective bending procedures. In this framework, macro-scale models inform and drive micro-scale models, ensuring realistic strain localization. We have demonstrated that the strain histories for these two modes of bending are quite different, although the final strains are similar. We have used the model to demonstrate how altering the microstructure through modification of the Martensite Volume Fraction and the Carbon content, affects strain localization within both Ferrite and Martensite. Furthermore, varying the relative strengths of each microstructural phase has a large effect on phase strain partitioning which is known to be important to damage tolerance. The results help to establish a robust methodology for multi-scale bending simulations of multi-phase materials.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116326"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076693","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 : 2026-03-01Epub Date: 2026-02-11DOI: 10.1016/j.ssc.2026.116356
Sarajit Biswas
Using first-principles electronic structure computations, the structural, electronic and magnetic properties of the P-62m phase of CrO2 (P-62m CrO2) at 286 GPa are comprehensively investigated for the first time. It is observed that four Cr atoms form a Cr-Cr quadrilateral four-chain column (QFCC) in P-62m CrO2. The variations in the Cr-O bond lengths and <O-Cr-O bond angles in the CrO7 polyhedra, along with the Cr-Cr distances in the QFCCs, lead to structural distortion in P-62m CrO2. More fascinatingly, the formation of Cr-dimers in the Cr-double chains (in the ac plane and extending along the b-direction) causes Peierls instability, which significantly reduces the crystal symmetry. This material turns out to be a nonmagnetic metal. The nonmagnetism of P-62m CrO2 is attributed to the equal distribution of electrons in the Cr-d3z2- r2, dxz, dyz, dx2- y2 and dxy orbitals for both majority and minority spin channels. The splitting of the Cr-d3z2- r2, dx2- y2 and dxy orbitals into occupied and unoccupied components results in partial orbital ordering (OO) in P-62m CrO2. The partial filling of the Cr-dxz and dyz orbitals is accounted for the metallic behaviour of the present material. It undergoes metal-insulator transition (MIT) and displays ferrimagnetism upon applying U = 3.0 eV. The introduction of U yields correlations among the Cr-3d electrons, which eventually breaks the Cr-dxz and dyz orbitals into occupied and unoccupied components, implying complete OO among all five Cr-3d orbitals, resulting in the observed MIT in P-62m CrO2. In both spin channels, p-d hybridization occurs between the occupied components of Cr-d3z2- r2, dxz, dyz, dx2- y2, dxy orbitals and O-2p orbitals. The uneven distribution of Cr-3d electrons in the two spin channels promotes ferrimagnetism in insulating P-62m CrO2.
{"title":"Orbital ordering in the metal-insulator transition of the P-62m phase of CrO2","authors":"Sarajit Biswas","doi":"10.1016/j.ssc.2026.116356","DOIUrl":"10.1016/j.ssc.2026.116356","url":null,"abstract":"<div><div>Using first-principles electronic structure computations, the structural, electronic and magnetic properties of the P-62m phase of CrO<sub>2</sub> (P-62m CrO<sub>2</sub>) at 286 GPa are comprehensively investigated for the first time. It is observed that four Cr atoms form a Cr-Cr quadrilateral four-chain column (QFCC) in P-62m CrO<sub>2</sub>. The variations in the Cr-O bond lengths and <O-Cr-O bond angles in the CrO<sub>7</sub> polyhedra, along with the Cr-Cr distances in the QFCCs, lead to structural distortion in P-62m CrO<sub>2</sub>. More fascinatingly, the formation of Cr-dimers in the Cr-double chains (in the <em>ac</em> plane and extending along the <em>b</em>-direction) causes Peierls instability, which significantly reduces the crystal symmetry. This material turns out to be a nonmagnetic metal. The nonmagnetism of P-62m CrO<sub>2</sub> is attributed to the equal distribution of electrons in the Cr-d<sub>3z</sub><sup>2</sup><sub>- r</sub><sup>2</sup>, d<sub>xz</sub>, d<sub>yz</sub>, d<sub>x</sub><sup>2</sup><sub>- y</sub><sup>2</sup> and d<sub>xy</sub> orbitals for both majority and minority spin channels. The splitting of the Cr-d<sub>3z</sub><sup>2</sup><sub>- r</sub><sup>2</sup>, d<sub>x</sub><sup>2</sup><sub>- y</sub><sup>2</sup> and d<sub>xy</sub> orbitals into occupied and unoccupied components results in partial orbital ordering (OO) in P-62m CrO<sub>2</sub>. The partial filling of the Cr-d<sub>xz</sub> and d<sub>yz</sub> orbitals is accounted for the metallic behaviour of the present material. It undergoes metal-insulator transition (MIT) and displays ferrimagnetism upon applying U = 3.0 eV. The introduction of U yields correlations among the Cr-3d electrons, which eventually breaks the Cr-d<sub>xz</sub> and d<sub>yz</sub> orbitals into occupied and unoccupied components, implying complete OO among all five Cr-3d orbitals, resulting in the observed MIT in P-62m CrO<sub>2</sub>. In both spin channels, p-d hybridization occurs between the occupied components of Cr-d<sub>3z</sub><sup>2</sup><sub>- r</sub><sup>2</sup>, d<sub>xz</sub>, d<sub>yz</sub>, d<sub>x</sub><sup>2</sup><sub>- y</sub><sup>2</sup>, d<sub>xy</sub> orbitals and O-2p orbitals. The uneven distribution of Cr-3d electrons in the two spin channels promotes ferrimagnetism in insulating P-62m CrO<sub>2</sub>.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116356"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186383","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}
Driven by the search for non-toxic alternatives to lead-based perovskites, this work presents a comprehensive first-principles investigation of novel gold-based halide perovskites, SrAuX3 (X = Cl, Br). Thermodynamic stability is confirmed through cohesive and formation energy calculations, with both compounds crystallizing in a stable cubic structure. Phonon dispersion calculations reveal no imaginary frequencies, confirming dynamical stability. Elastic constants satisfy Born stability criteria, and the calculated mechanical parameters indicate complementary behavior: SrAuCl3 exhibits high ductility (Pugh's ratio = 9.91), while SrAuBr3 shows greater shear rigidity (Shear Modulus = 12.86 GPa). Electronic property analysis reveals semiconducting behavior, with band gaps tuned by the halide identity: SrAuCl3 exhibits wider gaps (1.88-1.95 eV) ideal for visible-light absorption in photovoltaics, while SrAuBr3 has narrower gaps (0.70-1.44 eV) suitable for infrared optoelectronics. The materials demonstrate exceptional optical performance, including strong absorption from infrared to ultraviolet and high optical conductivity. Furthermore, they exhibit promising thermoelectric properties, with a figure of merit (ZT) reaching ∼0.71 at high temperatures. This combination of compelling optoelectronic characteristics and efficient thermal energy conversion underscores the significant potential of SrAuX3 perovskites for applications in solar cells, light-emitting diodes, and high-temperature thermoelectric generators.
{"title":"First-principles investigation of novel gold-based halide perovskites SrAuX3 (X = Cl, Br) for optoelectronic and thermoelectric applications","authors":"Pooja Sharma , Javaid khan , Aparna Dixit , Ramesh Sharma","doi":"10.1016/j.ssc.2026.116353","DOIUrl":"10.1016/j.ssc.2026.116353","url":null,"abstract":"<div><div>Driven by the search for non-toxic alternatives to lead-based perovskites, this work presents a comprehensive first-principles investigation of novel gold-based halide perovskites, SrAuX<sub>3</sub> (X = Cl, Br). Thermodynamic stability is confirmed through cohesive and formation energy calculations, with both compounds crystallizing in a stable cubic structure. Phonon dispersion calculations reveal no imaginary frequencies, confirming dynamical stability. Elastic constants satisfy Born stability criteria, and the calculated mechanical parameters indicate complementary behavior: SrAuCl<sub>3</sub> exhibits high ductility (Pugh's ratio = 9.91), while SrAuBr<sub>3</sub> shows greater shear rigidity (Shear Modulus = 12.86 GPa). Electronic property analysis reveals semiconducting behavior, with band gaps tuned by the halide identity: SrAuCl<sub>3</sub> exhibits wider gaps (1.88-1.95 eV) ideal for visible-light absorption in photovoltaics, while SrAuBr<sub>3</sub> has narrower gaps (0.70-1.44 eV) suitable for infrared optoelectronics. The materials demonstrate exceptional optical performance, including strong absorption from infrared to ultraviolet and high optical conductivity. Furthermore, they exhibit promising thermoelectric properties, with a figure of merit (ZT) reaching ∼0.71 at high temperatures. This combination of compelling optoelectronic characteristics and efficient thermal energy conversion underscores the significant potential of SrAuX<sub>3</sub> perovskites for applications in solar cells, light-emitting diodes, and high-temperature thermoelectric generators.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116353"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186387","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 : 2026-03-01Epub Date: 2026-02-05DOI: 10.1016/j.ssc.2026.116347
Siyao Li , Xiaoyu Dong , Jian Yang , Yangyang Zhao , Wanqin Yang , Hancheng Zhu , Shengnan Li , Changshan Xu , Yuxue Liu
The garnet-structured Mg3Y2Ge3O12 doped with Cr3+ (MYG:Cr3+) near-infrared phosphors were synthesized via a sol-gel method. Their particle sizes of all samples were below 300 nm. Cr3+ ions preferentially occupy the octahedral sites within garnet-structure, the corresponding formation energy is −12.6 eV. Upon 635 nm excitation, Cr3+ ions in MYG:Cr3+ exhibit a broad emission band within 650 - 1100 nm, originating from their 2E and 4T2 → 4A2 transitions, which is indicative of Cr3+ residing in a medium-strength crystal field environment. The corresponding crystal field intensity is calculated to be approximately 2.23. Furthermore, the emission band of MYG:Cr3+ phosphors can be modulated by controlling the temperature. Specifically, the emission originating from the 2E → 4A2 transitions of Cr3+ gradually decreases with increasing sample temperature, which is caused by the reduction in local crystal field intensity. MYG:Cr3+ phosphor exhibits outstanding thermal stability, maintaining 59% of its initial emission intensity at 418 K relative to that at 298 K, with a thermal activation energy (ΔE) of 0.207 eV. Finally, a pc-LED with broadband NIR emitting was fabricated using MYG:Cr3+ phosphors. More importantly, to further explore the spectroscopic applications of the NIR pc-LED light source, an optical meter for measuring sugar concentration in juice was successfully designed based on the variation of the transmission spectra of NIR pc-LED light with respect to sugar concentration in juice solutions.
{"title":"Cr3+-activated Mg3Y2Ge3O12 near-infrared phosphor for broadband-emitting pc-LED light source targeting spectroscopic applications","authors":"Siyao Li , Xiaoyu Dong , Jian Yang , Yangyang Zhao , Wanqin Yang , Hancheng Zhu , Shengnan Li , Changshan Xu , Yuxue Liu","doi":"10.1016/j.ssc.2026.116347","DOIUrl":"10.1016/j.ssc.2026.116347","url":null,"abstract":"<div><div>The garnet-structured Mg<sub>3</sub>Y<sub>2</sub>Ge<sub>3</sub>O<sub>12</sub> doped with Cr<sup>3+</sup> (MYG:Cr<sup>3+</sup>) near-infrared phosphors were synthesized via a sol-gel method. Their particle sizes of all samples were below 300 nm. Cr<sup>3+</sup> ions preferentially occupy the octahedral sites within garnet-structure, the corresponding formation energy is −12.6 eV. Upon 635 nm excitation, Cr<sup>3+</sup> ions in MYG:Cr<sup>3+</sup> exhibit a broad emission band within 650 - 1100 nm, originating from their <sup>2</sup>E and <sup>4</sup>T<sub>2</sub> → <sup>4</sup>A<sub>2</sub> transitions, which is indicative of Cr<sup>3+</sup> residing in a medium-strength crystal field environment. The corresponding crystal field intensity is calculated to be approximately 2.23. Furthermore, the emission band of MYG:Cr<sup>3+</sup> phosphors can be modulated by controlling the temperature. Specifically, the emission originating from the <sup>2</sup>E → <sup>4</sup>A<sub>2</sub> transitions of Cr<sup>3+</sup> gradually decreases with increasing sample temperature, which is caused by the reduction in local crystal field intensity. MYG:Cr<sup>3+</sup> phosphor exhibits outstanding thermal stability, maintaining 59% of its initial emission intensity at 418 K relative to that at 298 K, with a thermal activation energy (ΔE) of 0.207 eV. Finally, a pc-LED with broadband NIR emitting was fabricated using MYG:Cr<sup>3+</sup> phosphors. More importantly, to further explore the spectroscopic applications of the NIR pc-LED light source, an optical meter for measuring sugar concentration in juice was successfully designed based on the variation of the transmission spectra of NIR pc-LED light with respect to sugar concentration in juice solutions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116347"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186345","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 : 2026-03-01Epub Date: 2026-02-07DOI: 10.1016/j.ssc.2026.116354
A. Muni krishnaiah , A. Kalpana , P. Vijaya Lakshmi , Naresh Babu Gatchakayala , ChoppaSyam Kumar , M. Gnana Kiran , Rajesh V , Pathem Uma Chaithanya , KodandaRamarao Chebattina
Eu-substituted Bi2-xEuxWO6 (x = 0.00-0.20) nanoparticles were developed via a sol-gel method to enhance the photocatalytic and optical performance of Bi2WO6. This work aims to investigate how Eu3+ substitution at Bi3+ sites influences the structural and functional properties of the material. Key findings demonstrate that Eu incorporation leads to controlled lattice distortion, increased surface area, band gap narrowing, and improved red photoluminescence due to intra-4f transitions. Most notably, the Eu-substituted sample at x = 0.10 exhibited a ∼79% Rhodamine B degradation efficiency under visible light, attributed to enhanced charge separation and light absorption. These results highlight the potential of Eu substitution as a viable strategy to tailor Bi2WO6 for photocatalytic and optoelectronic applications.
{"title":"Eu3+-substituted Bi2-xEuxWO6 (x = 0.00–0.20)nanoparticles structural distortion, enhanced photoluminescence, and improved photocatalytic activity via Sol–Gel synthesis","authors":"A. Muni krishnaiah , A. Kalpana , P. Vijaya Lakshmi , Naresh Babu Gatchakayala , ChoppaSyam Kumar , M. Gnana Kiran , Rajesh V , Pathem Uma Chaithanya , KodandaRamarao Chebattina","doi":"10.1016/j.ssc.2026.116354","DOIUrl":"10.1016/j.ssc.2026.116354","url":null,"abstract":"<div><div>Eu-substituted Bi<sub>2-<em>x</em></sub>Eu<sub><em>x</em></sub>WO<sub>6</sub> (<em>x</em> = 0.00-0.20) nanoparticles were developed via a sol-gel method to enhance the photocatalytic and optical performance of Bi<sub>2</sub>WO<sub>6</sub>. This work aims to investigate how Eu<sup>3+</sup> substitution at Bi<sup>3+</sup> sites influences the structural and functional properties of the material. Key findings demonstrate that Eu incorporation leads to controlled lattice distortion, increased surface area, band gap narrowing, and improved red photoluminescence due to intra-4f transitions. Most notably, the Eu-substituted sample at <em>x</em> = 0.10 exhibited a ∼79% Rhodamine B degradation efficiency under visible light, attributed to enhanced charge separation and light absorption. These results highlight the potential of Eu substitution as a viable strategy to tailor Bi<sub>2</sub>WO<sub>6</sub> for photocatalytic and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116354"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186347","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 : 2026-03-01Epub Date: 2026-02-05DOI: 10.1016/j.ssc.2026.116333
Yuhang Qie , Hongxian Xie , Xu Sun
Hot-deformed nanocrystalline Nd2Fe14B magnets are promising candidates for achieving high performance, yet their plastic deformation mechanism during hot deformation remains incompletely understood. In this study, molecular dynamics simulations were employed to systematically investigate the stress exponent, creep activation energy, and atomic configurations under various temperatures and stresses. The results revealed that the hot deformation process was conducted by grain boundary diffusion or grain boundary sliding, which one dominates the deformation process depends not only on stress but also on temperature. At low stress or low temperature conditions, the dominant creep mechanism is grain boundary diffusion, which will transition progressively to grain boundary sliding as the applied stress and temperature synergistically increase. Finally, the creep mechanisms were summarized in a stress-temperature deformation mechanism map. The present study provides insights into the hot deformation behavior of nanocrystalline Nd2Fe14B magnets, and can give significant guidance for optimizing its hot-working processes.
{"title":"Understanding the creep mechanisms of nanocrystalline Nd2Fe14B during hot deformation process through molecular dynamics simulation","authors":"Yuhang Qie , Hongxian Xie , Xu Sun","doi":"10.1016/j.ssc.2026.116333","DOIUrl":"10.1016/j.ssc.2026.116333","url":null,"abstract":"<div><div>Hot-deformed nanocrystalline Nd<sub>2</sub>Fe<sub>14</sub>B magnets are promising candidates for achieving high performance, yet their plastic deformation mechanism during hot deformation remains incompletely understood. In this study, molecular dynamics simulations were employed to systematically investigate the stress exponent, creep activation energy, and atomic configurations under various temperatures and stresses. The results revealed that the hot deformation process was conducted by grain boundary diffusion or grain boundary sliding, which one dominates the deformation process depends not only on stress but also on temperature. At low stress or low temperature conditions, the dominant creep mechanism is grain boundary diffusion, which will transition progressively to grain boundary sliding as the applied stress and temperature synergistically increase. Finally, the creep mechanisms were summarized in a stress-temperature deformation mechanism map. The present study provides insights into the hot deformation behavior of nanocrystalline Nd<sub>2</sub>Fe<sub>14</sub>B magnets, and can give significant guidance for optimizing its hot-working processes.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116333"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186385","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 : 2026-03-01Epub Date: 2026-02-05DOI: 10.1016/j.ssc.2026.116337
Yasir Ahmed Shuvo , Mohammad Rakib Hossain , Riduan Ferdous , Abdur Rahim , Md Rakibul Hasan , M. Shahinuzzaman , Mosharof Hossain , Mohammad Shah Jamal
Perovskite solar cells (PSCs) have gained significant attention due to their exceptional photovoltaic performance and cost-effective fabrication. However, the stability and toxicity of lead-based perovskites remain critical challenges for commercial viability. This study explores the potential of cesium antimony iodide (Cs3Sb2I9) as a promising alternative for PSCs. Using SCAPS-1D simulation, we investigate the influence of key device parameters such as absorber layer thickness, bandgap variation, defect density, and charge transport layers on photovoltaic performance. The optimized Cs3Sb2I9 based solar cell exhibits a high-power conversion efficiency (PCE) of 14.85 %, with an open-circuit voltage (VOC) of 1.44 V, short-circuit current density (JSC) of 13.23 mA/cm2, and fill factor (FF) of 77.94 %. The study further evaluates the impact of temperature and parasitic resistances, highlighting the importance of minimizing series resistance and optimizing absorber properties for enhanced stability and efficiency. These findings provide valuable insights into the development of stable, high-performance lead-free perovskite solar cells, paving the way for sustainable photovoltaic technologies.
{"title":"Optimization of device parameters of Cs3Sb2I9-Based lead-free perovskite solar cells using SCAPS-1D","authors":"Yasir Ahmed Shuvo , Mohammad Rakib Hossain , Riduan Ferdous , Abdur Rahim , Md Rakibul Hasan , M. Shahinuzzaman , Mosharof Hossain , Mohammad Shah Jamal","doi":"10.1016/j.ssc.2026.116337","DOIUrl":"10.1016/j.ssc.2026.116337","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have gained significant attention due to their exceptional photovoltaic performance and cost-effective fabrication. However, the stability and toxicity of lead-based perovskites remain critical challenges for commercial viability. This study explores the potential of cesium antimony iodide (Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub>) as a promising alternative for PSCs. Using SCAPS-1D simulation, we investigate the influence of key device parameters such as absorber layer thickness, bandgap variation, defect density, and charge transport layers on photovoltaic performance. The optimized Cs<sub>3</sub>Sb<sub>2</sub>I<sub>9</sub> based solar cell exhibits a high-power conversion efficiency (PCE) of 14.85 %, with an open-circuit voltage (V<sub>OC</sub>) of 1.44 V, short-circuit current density (J<sub>SC</sub>) of 13.23 mA/cm<sup>2</sup>, and fill factor (FF) of 77.94 %. The study further evaluates the impact of temperature and parasitic resistances, highlighting the importance of minimizing series resistance and optimizing absorber properties for enhanced stability and efficiency. These findings provide valuable insights into the development of stable, high-performance lead-free perovskite solar cells, paving the way for sustainable photovoltaic technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"410 ","pages":"Article 116337"},"PeriodicalIF":2.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186346","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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