The influence of 2 MeV electron irradiation on the optical band gap of TlGaS2 and TlGaSe2 layered single crystals was systematically examined. High-purity crystals were grown using the Bridgman–Stockbarger technique and irradiated with electron fluences up to 1 × 1016 e/cm2. Room-temperature optical absorption spectra were analyzed, and the band gap () values were extracted using the Tauc method from the linear regions of (αhν)2 versus photon energy. Irradiation was found to induce a measurable widening of the band gap in both compounds: for TlGaS2, increased from 2.517 to 2.537 eV, whereas for TlGaSe2 it increased more significantly, from 2.036 to 2.108 eV. The observed behavior is attributed to irradiation-driven lattice relaxation and a reduction in dislocation density, which together result in slight lattice compression and modifications to the electronic band structure. These results provide new insight into the mechanisms governing radiation-induced changes in layered AIII–BIII–C2VI semiconductors and highlight the relevance of TlGaS2 and TlGaSe2 for radiation-tolerant optoelectronic applications.
{"title":"Influence of 2 MeV electron irradiation on the band gap of TlGaS2 and TlGaSe2 single crystals","authors":"S. Kh. Umarov , N.Z. Gasanov , F.К. Khallokov , Z.M. Narzullayeva , A.A. Ahadov","doi":"10.1016/j.ssc.2025.116290","DOIUrl":"10.1016/j.ssc.2025.116290","url":null,"abstract":"<div><div>The influence of 2 MeV electron irradiation on the optical band gap of TlGaS<sub>2</sub> and TlGaSe<sub>2</sub> layered single crystals was systematically examined. High-purity crystals were grown using the Bridgman–Stockbarger technique and irradiated with electron fluences up to 1 × 10<sup>16</sup> e/cm<sup>2</sup>. Room-temperature optical absorption spectra were analyzed, and the band gap (<span><math><mrow><msub><mi>E</mi><mi>g</mi></msub></mrow></math></span>) values were extracted using the Tauc method from the linear regions of (αhν)<sup>2</sup> versus photon energy. Irradiation was found to induce a measurable widening of the band gap in both compounds: for TlGaS<sub>2</sub>, <span><math><mrow><msub><mi>E</mi><mi>g</mi></msub></mrow></math></span> increased from 2.517 to 2.537 eV, whereas for TlGaSe<sub>2</sub> it increased more significantly, from 2.036 to 2.108 eV. The observed behavior is attributed to irradiation-driven lattice relaxation and a reduction in dislocation density, which together result in slight lattice compression and modifications to the electronic band structure. These results provide new insight into the mechanisms governing radiation-induced changes in layered AIII–BIII–C<sub>2</sub>VI semiconductors and highlight the relevance of TlGaS<sub>2</sub> and TlGaSe<sub>2</sub> for radiation-tolerant optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116290"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145797294","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}
This study reports the synthesis and characterization of MnO2-reduced graphene oxide-based pure and Ni-doped cobalt oxide (GCMO and GNCMO) nanocomposites as efficient photocatalysts for environmental remediation. XRD confirms the spinel structure of Co3O4 and the tetragonal phase of MnO2, while rGO incorporation is validated by a broad peak at 26.5°. FESEM reveals spherical GCMO and nanorod-shaped GNCMO, influenced by Ni doping. GNCMO exhibits a lower bandgap (2.5 eV) than GCMO (2.7 eV), enabling superior visible-light absorption. BET analysis shows a higher surface area for GNCMO (229.09 m2/g) than GCMO (71.61 m2/g). PL studies indicate reduced recombination in GNCMO. I-V analysis confirms enhanced photosensitivity (47.89 %). GNCMO achieved superior photocatalytic degradation of MB (88.86 %), MO (93.95 %), and mixed dyes (∼82 %). Scavenger studies highlight the role of H2O2 and EDTA in enhancing degradation. This work offers a scalable strategy for sustainable nanocomposite-based remediation.
{"title":"Elucidating reactive species in mesoporous MnO2-reduced graphene oxide-based Ni-doped cobalt oxide for environmental remediation via scavenger studies","authors":"N.D. Raskar , D.V. Dake , V.A. Mane , R.B. Sonpir , K.M. Chavan , S.S. Munde , P.R. Kayande , B.N. Dole","doi":"10.1016/j.ssc.2026.116331","DOIUrl":"10.1016/j.ssc.2026.116331","url":null,"abstract":"<div><div>This study reports the synthesis and characterization of MnO<sub>2</sub>-reduced graphene oxide-based pure and Ni-doped cobalt oxide (GCMO and GNCMO) nanocomposites as efficient photocatalysts for environmental remediation. XRD confirms the spinel structure of Co<sub>3</sub>O<sub>4</sub> and the tetragonal phase of MnO<sub>2</sub>, while rGO incorporation is validated by a broad peak at 26.5°. FESEM reveals spherical GCMO and nanorod-shaped GNCMO, influenced by Ni doping. GNCMO exhibits a lower bandgap (2.5 eV) than GCMO (2.7 eV), enabling superior visible-light absorption. BET analysis shows a higher surface area for GNCMO (229.09 m<sup>2</sup>/g) than GCMO (71.61 m<sup>2</sup>/g). PL studies indicate reduced recombination in GNCMO. I-V analysis confirms enhanced photosensitivity (47.89 %). GNCMO achieved superior photocatalytic degradation of MB (88.86 %), MO (93.95 %), and mixed dyes (∼82 %). Scavenger studies highlight the role of H<sub>2</sub>O<sub>2</sub> and EDTA in enhancing degradation. This work offers a scalable strategy for sustainable nanocomposite-based remediation.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116331"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073548","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 : 2026-02-01Epub Date: 2026-01-02DOI: 10.1016/j.ssc.2026.116312
Md Nishad Sharkar , Md Arif Hossain , Mosfiqur Rahman , Nilufer Yesmin Tanisa , Shamim Al Mamun , Md Mahbubul Haque , Mominul Islam
The contamination of water by synthetic dyes such as Malachite Green (MG) remains a pressing environmental challenge due to their carcinogenic, mutagenic, and genotoxic effects. In this work, a zinc-supported hydroxyapatite/nickel ferrite (Zn/HAP/NiFe2O4) nanocomposite was synthesized via a hydrothermal route and systematically characterized for its catalytic efficiency in degrading MG. X-ray diffraction confirmed the coexistence of hexagonal HAP and cubic spinel NiFe2O4 phases, with zinc incorporation enhancing crystallinity and active site density. FTIR spectra validated the presence of phosphate, hydroxyl, and metal–oxygen vibrations, while magnetic measurements demonstrated the composite's recoverability using an external magnet. Catalytic degradation experiments revealed that H2O2 alone achieved only ∼10 % MG removal after 120 min, whereas Zn/HAP/NiFe2O4 achieved 82.65 % degradation under identical conditions. Kinetic analysis indicated a first-order reaction with a rate constant of 0.01499 min−1 (R2 = 0.97). Recyclability tests showed excellent stability, with ∼80 % efficiency retained after five cycles. Comparative evaluation with other ferrite-based catalysts highlighted the competitive performance of the Zn/HAP/NiFe2O4 composite at low catalyst loading (0.2 mg/L). The synergistic role of zinc in stabilizing Fe2+ ions and promoting hydroxyl radical generation was identified as the key factor. These findings demonstrate the composite's promise as a cost-effective, reusable catalyst for advanced wastewater treatment.
{"title":"Synthesis, characterization, and catalytic degradation of Malachite Green using zinc-supported hydroxyapatite and nickel ferrite nanocomposites","authors":"Md Nishad Sharkar , Md Arif Hossain , Mosfiqur Rahman , Nilufer Yesmin Tanisa , Shamim Al Mamun , Md Mahbubul Haque , Mominul Islam","doi":"10.1016/j.ssc.2026.116312","DOIUrl":"10.1016/j.ssc.2026.116312","url":null,"abstract":"<div><div>The contamination of water by synthetic dyes such as Malachite Green (MG) remains a pressing environmental challenge due to their carcinogenic, mutagenic, and genotoxic effects. In this work, a zinc-supported hydroxyapatite/nickel ferrite (Zn/HAP/NiFe<sub>2</sub>O<sub>4</sub>) nanocomposite was synthesized via a hydrothermal route and systematically characterized for its catalytic efficiency in degrading MG. X-ray diffraction confirmed the coexistence of hexagonal HAP and cubic spinel NiFe<sub>2</sub>O<sub>4</sub> phases, with zinc incorporation enhancing crystallinity and active site density. FTIR spectra validated the presence of phosphate, hydroxyl, and metal–oxygen vibrations, while magnetic measurements demonstrated the composite's recoverability using an external magnet. Catalytic degradation experiments revealed that H<sub>2</sub>O<sub>2</sub> alone achieved only ∼10 % MG removal after 120 min, whereas Zn/HAP/NiFe<sub>2</sub>O<sub>4</sub> achieved 82.65 % degradation under identical conditions. Kinetic analysis indicated a first-order reaction with a rate constant of 0.01499 min<sup>−1</sup> (R<sup>2</sup> = 0.97). Recyclability tests showed excellent stability, with ∼80 % efficiency retained after five cycles. Comparative evaluation with other ferrite-based catalysts highlighted the competitive performance of the Zn/HAP/NiFe<sub>2</sub>O<sub>4</sub> composite at low catalyst loading (0.2 mg/L). The synergistic role of zinc in stabilizing Fe<sup>2+</sup> ions and promoting hydroxyl radical generation was identified as the key factor. These findings demonstrate the composite's promise as a cost-effective, reusable catalyst for advanced wastewater treatment.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116312"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921163","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 : 2026-02-01Epub Date: 2026-01-21DOI: 10.1016/j.ssc.2026.116328
S. Bogtob, H. Kourbani, A. Samiri, A. Hasnaoui
This paper presents molecular dynamics (MD) simulations to explore the mechanical behavior and fracture mechanisms of Ni-based crystalline and metallic glass (MG) systems under uniaxial tensile loading. The simulations utilized an embedded atom method (EAM) potential to represent interatomic interactions. Defect-free and pre-cracked configurations were analyzed to evaluate how structural imperfections impact mechanical performance. The results indicate that Ni-crystalline structures possess greater stiffness and strength but are considerably more susceptible to crack initiation and propagation, exhibiting brittle fracture characteristics. Conversely, Ni-MGs show lower strength but improved damage tolerance and enhanced crack resistance, attributed to their amorphous structure and shear transformation zone (STZ)-mediated plasticity. The crack growth analysis revealed that Ni-MGs effectively delay crack progression and encourage crack tip blunting more than Ni-crystalline, a phenomenon evidenced by an increased crack tip curvature radius and uniform deformation. These results highlight the benefits of MGs in contexts demanding high fracture toughness and energy absorption.
{"title":"Molecular dynamics investigation of crack propagation and damage tolerance in crystalline and amorphous nickel","authors":"S. Bogtob, H. Kourbani, A. Samiri, A. Hasnaoui","doi":"10.1016/j.ssc.2026.116328","DOIUrl":"10.1016/j.ssc.2026.116328","url":null,"abstract":"<div><div>This paper presents molecular dynamics (MD) simulations to explore the mechanical behavior and fracture mechanisms of Ni-based crystalline and metallic glass (MG) systems under uniaxial tensile loading. The simulations utilized an embedded atom method (EAM) potential to represent interatomic interactions. Defect-free and pre-cracked configurations were analyzed to evaluate how structural imperfections impact mechanical performance. The results indicate that Ni-crystalline structures possess greater stiffness and strength but are considerably more susceptible to crack initiation and propagation, exhibiting brittle fracture characteristics. Conversely, Ni-MGs show lower strength but improved damage tolerance and enhanced crack resistance, attributed to their amorphous structure and shear transformation zone (STZ)-mediated plasticity. The crack growth analysis revealed that Ni-MGs effectively delay crack progression and encourage crack tip blunting more than Ni-crystalline, a phenomenon evidenced by an increased crack tip curvature radius and uniform deformation. These results highlight the benefits of MGs in contexts demanding high fracture toughness and energy absorption.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116328"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073547","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 : 2026-02-01Epub Date: 2026-01-19DOI: 10.1016/j.ssc.2026.116327
Jing Zhang , Yujin Zhang , Jie Sun , Jiancai Leng , Chun-Ming Wang
In practical applications, the tribological performance of materials is critically dependent on ambient atmospheric conditions, particularly humidity. Beyond humidity, this study investigates the influence of another prevalent atmospheric component—carbon dioxide (CO2)—on the interlayer friction of hexagonal boron nitride nanosheets (h-BNNS) using first-principles calculations. Our computational results demonstrate that the intercalation of CO2 molecules, except in configurations involving two molecules, consistently reduces interlayer friction. This frictional reduction is primarily attributed to an increased interlayer spacing and a consequent decrease in the effective contact area. However, when a minimal quantity of CO2 is introduced, a counteracting edge pinning effect emerges, leading to an increase in the interlayer slip resistance. These phenomena can be coherently explained by the mechanism of interfacial electron redistribution induced by CO2. The findings offer fundamental insights with potential implications for the design of tunable lubrication systems and novel strategies for CO2 capture and utilization.
{"title":"First-principles insights into CO2-Induced Ultralow friction in hexagonal boron nitride nanosheets","authors":"Jing Zhang , Yujin Zhang , Jie Sun , Jiancai Leng , Chun-Ming Wang","doi":"10.1016/j.ssc.2026.116327","DOIUrl":"10.1016/j.ssc.2026.116327","url":null,"abstract":"<div><div>In practical applications, the tribological performance of materials is critically dependent on ambient atmospheric conditions, particularly humidity. Beyond humidity, this study investigates the influence of another prevalent atmospheric component—carbon dioxide (CO<sub>2</sub>)—on the interlayer friction of hexagonal boron nitride nanosheets (h-BNNS) using first-principles calculations. Our computational results demonstrate that the intercalation of CO<sub>2</sub> molecules, except in configurations involving two molecules, consistently reduces interlayer friction. This frictional reduction is primarily attributed to an increased interlayer spacing and a consequent decrease in the effective contact area. However, when a minimal quantity of CO<sub>2</sub> is introduced, a counteracting edge pinning effect emerges, leading to an increase in the interlayer slip resistance. These phenomena can be coherently explained by the mechanism of interfacial electron redistribution induced by CO<sub>2</sub>. The findings offer fundamental insights with potential implications for the design of tunable lubrication systems and novel strategies for CO<sub>2</sub> capture and utilization.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116327"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034261","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 : 2026-02-01Epub Date: 2025-12-24DOI: 10.1016/j.ssc.2025.116296
Swati Pandey , Umesh K. Yadav , Pradip K. Priya , Sarita Khandka
Electronic and magnetic phase transitions in the spin- Falicov–Kimball model on a triangular lattice with the Hund’s exchange correlation (Hund’s coupling) are explored, employing the numerical calculation and classical Monte-Carlo simulation methods. In the ground state with change of Hund’s exchange correlation and onsite Coulomb correlation, magnetic configurations of regular Neel ordered antiferromagnetic pattern, ferromagnetic pattern, and mixed-magnetic pattern of both, are observed. These magnetic phases exhibit metal–insulator and magnetic phase transitions in the system. It is noted that the -electron density varies significantly with Hund’s coupling and plays a key role in the electronic and magnetic phase transitions. These results are applicable to the low-dimensional layered systems such as , and etc., and are useful for developing electrical and magnetic sensors, as well as high-energy and magnetic storage devices.
{"title":"Hund’s coupling driven phase transitions in the spin-1/2 Falicov–Kimball model on a triangular lattice","authors":"Swati Pandey , Umesh K. Yadav , Pradip K. Priya , Sarita Khandka","doi":"10.1016/j.ssc.2025.116296","DOIUrl":"10.1016/j.ssc.2025.116296","url":null,"abstract":"<div><div>Electronic and magnetic phase transitions in the spin-<span><math><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></math></span> Falicov–Kimball model on a triangular lattice with the Hund’s exchange correlation (Hund’s coupling) are explored, employing the numerical calculation and classical Monte-Carlo simulation methods. In the ground state with change of Hund’s exchange correlation and onsite Coulomb correlation, magnetic configurations of regular Neel ordered antiferromagnetic pattern, ferromagnetic pattern, and mixed-magnetic pattern of both, are observed. These magnetic phases exhibit metal–insulator and magnetic phase transitions in the system. It is noted that the <span><math><mi>d</mi></math></span>-electron density varies significantly with Hund’s coupling and plays a key role in the electronic and magnetic phase transitions. These results are applicable to the low-dimensional layered systems such as <span><math><msub><mrow><mi>GdI</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span>, <span><math><msub><mrow><mi>NaTiO</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> and <span><math><mrow><msub><mrow><mi>Ta</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>NiSe</mi></mrow><mrow><mn>5</mn></mrow></msub></mrow></math></span> etc., and are useful for developing electrical and magnetic sensors, as well as high-energy and magnetic storage devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116296"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145837324","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}
This study presents a comprehensive investigation of the structural, electronic, elastic, mechanical, and optical properties of lead-free Ba3AsI3 perovskite using density functional theory (DFT) and many-body perturbation theory (MBPT) within the G0W0 approximation and Bethe-Salpeter equation (BSE). Our DFT result shows that the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with spin-orbit coupling (SOC) accurately reproduces the experimental lattice parameter, confirming the reliability of our computational approach. Using G0W0 calculations, we established that Ba3AsI3 is a direct bandgap material with a bandgap energy of 1.41 eV, making it highly suitable for optoelectronic applications. The calculated elastic constants and mechanical properties confirm the mechanical stability and brittle nature of Ba3AsI3. The calculated optical properties evaluated with BSE to account for electron-hole interactions reveal a redshift in the optical absorption spectrum, showing a prominent excitonic peak at 1.37 eV and a binding energy of 0.0237 eV. The absorption coefficient spectrum exhibits a strong absorption peak in the visible region, demonstrating the potential of Ba3AsI3 as a highly efficient absorber. The calculated electron energy loss function shows a maximum peak at 9.4 eV (G0W0+RPA) and 8.0 eV (G0W0+BSE), indicating energy loss due to inelastic interactions. The close agreement of our results with available theoretical and experimental data validates the accuracy and reliability of our computational approach. Overall, this study provides a comprehensive understanding of the physical properties of Ba3AsI3, laying a solid foundation for the design and optimization of Ba3AsI3-based devices for efficient solar energy harvesting and optoelectronic applications.
本研究利用密度泛函理论（DFT）和多体微扰理论（MBPT）在G0W0近似和Bethe-Salpeter方程（BSE）下对无铅Ba3AsI3钙钛矿的结构、电子、弹性、力学和光学性质进行了全面的研究。我们的DFT结果表明，带有自旋轨道耦合（SOC）的Perdew-Burke-Ernzerhof （PBE）交换相关泛函准确地再现了实验晶格参数，证实了我们的计算方法的可靠性。通过G0W0计算，我们确定Ba3AsI3是一种直接带隙材料，带隙能量为1.41 eV，非常适合光电应用。计算得到的弹性常数和力学性能证实了Ba3AsI3的力学稳定性和脆性。计算得到的光学性质用BSE评估以解释电子-空穴相互作用，结果显示在光学吸收光谱中出现了红移，在1.37 eV处显示出一个突出的激子峰，结合能为0.0237 eV。吸收系数谱在可见光区有很强的吸收峰，证明了Ba3AsI3作为高效吸收剂的潜力。计算得到的电子能量损失函数在9.4 eV （G0W0+RPA）和8.0 eV （G0W0+BSE）处有最大峰值，表明非弹性相互作用导致的能量损失。我们的结果与现有的理论和实验数据非常吻合，验证了我们计算方法的准确性和可靠性。总体而言，本研究全面了解了Ba3AsI3的物理性质，为设计和优化基于Ba3AsI3的高效太阳能收集和光电子应用器件奠定了坚实的基础。
{"title":"Highly accurate first-principles G0W0+BSE investigation of structural, elastic, mechanical, electronic and optical properties of Ba3AsI3 perovskite for solar energy harvesting","authors":"Y.A. Sade , G. Babaji , Abdullahi Lawal , A.S. Gidado","doi":"10.1016/j.ssc.2026.116316","DOIUrl":"10.1016/j.ssc.2026.116316","url":null,"abstract":"<div><div>This study presents a comprehensive investigation of the structural, electronic, elastic, mechanical, and optical properties of lead-free Ba<sub>3</sub>AsI<sub>3</sub> perovskite using density functional theory (DFT) and many-body perturbation theory (MBPT) within the G<sub>0</sub>W<sub>0</sub> approximation and Bethe-Salpeter equation (BSE). Our DFT result shows that the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional with spin-orbit coupling (SOC) accurately reproduces the experimental lattice parameter, confirming the reliability of our computational approach. Using G<sub>0</sub>W<sub>0</sub> calculations, we established that Ba<sub>3</sub>AsI<sub>3</sub> is a direct bandgap material with a bandgap energy of 1.41 eV, making it highly suitable for optoelectronic applications. The calculated elastic constants and mechanical properties confirm the mechanical stability and brittle nature of Ba<sub>3</sub>AsI<sub>3.</sub> The calculated optical properties evaluated with BSE to account for electron-hole interactions reveal a redshift in the optical absorption spectrum, showing a prominent excitonic peak at 1.37 eV and a binding energy of 0.0237 eV. The absorption coefficient spectrum exhibits a strong absorption peak in the visible region, demonstrating the potential of Ba<sub>3</sub>AsI<sub>3</sub> as a highly efficient absorber. The calculated electron energy loss function shows a maximum peak at 9.4 eV (G<sub>0</sub>W<sub>0</sub>+RPA) and 8.0 eV (G<sub>0</sub>W<sub>0</sub>+BSE), indicating energy loss due to inelastic interactions. The close agreement of our results with available theoretical and experimental data validates the accuracy and reliability of our computational approach. Overall, this study provides a comprehensive understanding of the physical properties of Ba<sub>3</sub>AsI<sub>3</sub>, laying a solid foundation for the design and optimization of Ba3AsI3-based devices for efficient solar energy harvesting and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116316"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921158","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 : 2026-02-01Epub Date: 2026-01-07DOI: 10.1016/j.ssc.2026.116319
Yanan Li , Xuejiao Wu , Jidong Deng , Jinbao Zhang
Despite its promise as a lead-free alternative, the practical application of CsAgBiBr in optoelectronics is limited by its wide band gap and detrimental intrinsic defects. To overcome these challenges, we synthesized CsAgBi0.5Fe0.5Br single crystals via a modified hydrothermal method. While both pristine and Fe-doped crystals undergo a structural phase transition near 125 K, Fe incorporation fundamentally alters its impact. The dopant simultaneously narrows the band gap in the high-temperature phase and suppresses the associated cryogenic structural instability. Our optical and X-ray structural studies establish Fe doping as a powerful strategy for tailoring the properties of CsAgBiBr, advancing its potential for high-performance, low-temperature optoelectronic and spintronic devices.
{"title":"Fe-doping-induced band structure modification and cryogenic phase stability in Cs2AgBiBr6 single crystals","authors":"Yanan Li , Xuejiao Wu , Jidong Deng , Jinbao Zhang","doi":"10.1016/j.ssc.2026.116319","DOIUrl":"10.1016/j.ssc.2026.116319","url":null,"abstract":"<div><div>Despite its promise as a lead-free alternative, the practical application of Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>AgBiBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> in optoelectronics is limited by its wide band gap and detrimental intrinsic defects. To overcome these challenges, we synthesized Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>AgBi<sub>0.5</sub>Fe<sub>0.5</sub>Br<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> single crystals via a modified hydrothermal method. While both pristine and Fe-doped crystals undergo a structural phase transition near 125 K, Fe incorporation fundamentally alters its impact. The dopant simultaneously narrows the band gap in the high-temperature phase and suppresses the associated cryogenic structural instability. Our optical and X-ray structural studies establish Fe doping as a powerful strategy for tailoring the properties of Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>AgBiBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>, advancing its potential for high-performance, low-temperature optoelectronic and spintronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116319"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921159","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 : 2026-02-01Epub Date: 2025-12-12DOI: 10.1016/j.ssc.2025.116283
Benhu Zhou , Benliang Zhou
We study the mechanism of the point impurity scattering in the Dirac semimetal (DSM). By adopting the Green’s function combined the -matrix approximation, we calculate the local density of states (LDOS) in the momentum and real spaces near the point impurity. We find that the pattern of the LDOS in the momentum space well reflects the shape of the Fermi surface. It appears one concentric contour located at the center, corresponding to the largest scattering on the Fermi surface. The LDOS oscillations in the real space is evaluated numerically and analytically to certain extent to better understand the physical mechanisms, respectively, with the well agreement of the results from both methods. The LDOS oscillations can be well fitted by a power-law decay envelop function, consistent with that observed in graphene with the semimetallic phase, attributed from the similar linear dispersion. Our findings can be tested by the scanning tunneling microscope in experiment, also provide a deeper understanding of the DSM.
{"title":"Friedel oscillations induced by point impurity in Dirac semimetal","authors":"Benhu Zhou , Benliang Zhou","doi":"10.1016/j.ssc.2025.116283","DOIUrl":"10.1016/j.ssc.2025.116283","url":null,"abstract":"<div><div>We study the mechanism of the point impurity scattering in the Dirac semimetal (DSM). By adopting the Green’s function combined the <span><math><mi>T</mi></math></span>-matrix approximation, we calculate the local density of states (LDOS) in the momentum and real spaces near the point impurity. We find that the pattern of the LDOS in the momentum space well reflects the shape of the Fermi surface. It appears one concentric contour located at the center, corresponding to the largest scattering on the Fermi surface. The LDOS oscillations in the real space is evaluated numerically and analytically to certain extent to better understand the physical mechanisms, respectively, with the well agreement of the results from both methods. The LDOS oscillations can be well fitted by a <span><math><msup><mrow><mi>x</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> power-law decay envelop function, consistent with that observed in graphene with the semimetallic phase, attributed from the similar linear dispersion. Our findings can be tested by the scanning tunneling microscope in experiment, also provide a deeper understanding of the DSM.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116283"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748819","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 : 2026-02-01Epub Date: 2025-12-24DOI: 10.1016/j.ssc.2025.116295
Tapatee Kundu Roy
Grain growth kinetics, microhardness and nonlinear electrical properties in Nb2O5 added ZnO-V2O5 varistor ceramics were studied by sintering at 900, 1000 and 1100 °C for 30, 60, 120 and 240 min duration. Microstructural characterization reveals grain coarsening during isothermal heating, initially at a faster rate followed by a relatively slower rate until it nearly reaches a plateau. Kinetic analysis of grain growth was conducted to determine the grain growth exponent and the activation energy. The value of the growth exponent (3.73–6.37) and the corresponding activation energy (222.2 ± 26 kJ/mol) indicate a lesser grain growth rate than only V2O5 doped ZnO varistors. Indentation hardness performed with Vicker's diamond indenter at the load range of 4.9–19.6 N show strong dependence on sintering temperature. The microhardness values follow an inverse relationship with grain size, measuring a maximum hardness of 2.76 ± 0.08 GPa for the sample with a grain size of 4.26 ± 0.15 μm. The varistor sintered at 900 °C for 30 min duration shows better nonlinear properties than the other samples.
{"title":"Grain growth kinetics, microhardness and nonlinear electrical properties of ZnO-V2O5-Nb2O5 varistor ceramics","authors":"Tapatee Kundu Roy","doi":"10.1016/j.ssc.2025.116295","DOIUrl":"10.1016/j.ssc.2025.116295","url":null,"abstract":"<div><div>Grain growth kinetics, microhardness and nonlinear electrical properties in Nb<sub>2</sub>O<sub>5</sub> added ZnO-V<sub>2</sub>O<sub>5</sub> varistor ceramics were studied by sintering at 900, 1000 and 1100 °C for 30, 60, 120 and 240 min duration. Microstructural characterization reveals grain coarsening during isothermal heating, initially at a faster rate followed by a relatively slower rate until it nearly reaches a plateau. Kinetic analysis of grain growth was conducted to determine the grain growth exponent and the activation energy. The value of the growth exponent (3.73–6.37) and the corresponding activation energy (222.2 ± 26 kJ/mol) indicate a lesser grain growth rate than only V<sub>2</sub>O<sub>5</sub> doped ZnO varistors. Indentation hardness performed with Vicker's diamond indenter at the load range of 4.9–19.6 N show strong dependence on sintering temperature. The microhardness values follow an inverse relationship with grain size, measuring a maximum hardness of 2.76 ± 0.08 GPa for the sample with a grain size of 4.26 ± 0.15 μm. The varistor sintered at 900 °C for 30 min duration shows better nonlinear properties than the other samples.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"409 ","pages":"Article 116295"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880189","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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