R. Aram Senthil Srinivasan , R. Meenakshi , A. Amudhavalli , R. Rajeswara Palanichamy , K. Iyakutti , Y. Kawazoe
{"title":"Cu2-xAgxCdSnSe4(x= 0,0.5, 1,1.5, 2)四元硫系化合物的电子结构、光学和热电性质的计算研究","authors":"R. Aram Senthil Srinivasan , R. Meenakshi , A. Amudhavalli , R. Rajeswara Palanichamy , K. Iyakutti , Y. Kawazoe","doi":"10.1016/j.cocom.2025.e01138","DOIUrl":null,"url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the structural, electronic, and optical properties of quaternary chalcogenides Cu<sub>2-x</sub>Ag<sub>x</sub>CdSnSe<sub>4</sub> (x = 0, 0.5, 1, 1.5, 2), considering both kesterite (KS) and stannite (ST) crystal phases. To ensure robust theoretical modelling, a combination of exchange-correlation functional was utilized, including, the Tran–Blaha modified Becke–Johnson (TB-mBJ), and Hubbard U corrections to account for strong electron correlation effects. The electronic structure analysis reveals direct band gaps at the Γ-point ranging from 0.947 to 1.548 eV. Density of states (DOS) calculations indicate that the valence band maximum (VBM) is primarily composed of Cu/Ag <em>d</em>-states and Se <em>p</em>-states and the conduction band minimum (CBM) is dominated by Sn <em>s</em>-states and Se <em>p</em>-states. Optical properties, including the complex dielectric function, refractive index, reflectivity, extinction coefficient, and absorption spectra, were systematically evaluated. The high absorption coefficients highlight strong light-harvesting potential in the visible region, reinforcing the suitability of these materials for solar energy conversion. Additionally, thermoelectric transport properties were analyzed using the BoltzTraP code, yielding key parameters such as electrical conductivity, Seebeck coefficient, and electronic thermal conductivity. These findings contribute valuable insights into the tunability of electronic and thermal transport properties via Ag substitution, offering guidance for the design of multifunctional materials in hybrid photovoltaic/thermoelectric (PV/TE) systems. This work lays the groundwork for future studies in band gap engineering, defect tolerance, and device optimization for solar energy applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01138"},"PeriodicalIF":3.9000,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational study of Electronic Structure, optical and thermoelectric properties of Cu2-xAgxCdSnSe4(x=0, 0.5, 1, 1.5, 2) Quaternary Chalcogenides\",\"authors\":\"R. Aram Senthil Srinivasan , R. Meenakshi , A. Amudhavalli , R. Rajeswara Palanichamy , K. Iyakutti , Y. Kawazoe\",\"doi\":\"10.1016/j.cocom.2025.e01138\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>This study employs density functional theory (DFT) to investigate the structural, electronic, and optical properties of quaternary chalcogenides Cu<sub>2-x</sub>Ag<sub>x</sub>CdSnSe<sub>4</sub> (x = 0, 0.5, 1, 1.5, 2), considering both kesterite (KS) and stannite (ST) crystal phases. To ensure robust theoretical modelling, a combination of exchange-correlation functional was utilized, including, the Tran–Blaha modified Becke–Johnson (TB-mBJ), and Hubbard U corrections to account for strong electron correlation effects. The electronic structure analysis reveals direct band gaps at the Γ-point ranging from 0.947 to 1.548 eV. Density of states (DOS) calculations indicate that the valence band maximum (VBM) is primarily composed of Cu/Ag <em>d</em>-states and Se <em>p</em>-states and the conduction band minimum (CBM) is dominated by Sn <em>s</em>-states and Se <em>p</em>-states. Optical properties, including the complex dielectric function, refractive index, reflectivity, extinction coefficient, and absorption spectra, were systematically evaluated. The high absorption coefficients highlight strong light-harvesting potential in the visible region, reinforcing the suitability of these materials for solar energy conversion. Additionally, thermoelectric transport properties were analyzed using the BoltzTraP code, yielding key parameters such as electrical conductivity, Seebeck coefficient, and electronic thermal conductivity. These findings contribute valuable insights into the tunability of electronic and thermal transport properties via Ag substitution, offering guidance for the design of multifunctional materials in hybrid photovoltaic/thermoelectric (PV/TE) systems. This work lays the groundwork for future studies in band gap engineering, defect tolerance, and device optimization for solar energy applications.</div></div>\",\"PeriodicalId\":46322,\"journal\":{\"name\":\"Computational Condensed Matter\",\"volume\":\"45 \",\"pages\":\"Article e01138\"},\"PeriodicalIF\":3.9000,\"publicationDate\":\"2025-09-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Condensed Matter\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2352214325001388\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352214325001388","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
Computational study of Electronic Structure, optical and thermoelectric properties of Cu2-xAgxCdSnSe4(x=0, 0.5, 1, 1.5, 2) Quaternary Chalcogenides
This study employs density functional theory (DFT) to investigate the structural, electronic, and optical properties of quaternary chalcogenides Cu2-xAgxCdSnSe4 (x = 0, 0.5, 1, 1.5, 2), considering both kesterite (KS) and stannite (ST) crystal phases. To ensure robust theoretical modelling, a combination of exchange-correlation functional was utilized, including, the Tran–Blaha modified Becke–Johnson (TB-mBJ), and Hubbard U corrections to account for strong electron correlation effects. The electronic structure analysis reveals direct band gaps at the Γ-point ranging from 0.947 to 1.548 eV. Density of states (DOS) calculations indicate that the valence band maximum (VBM) is primarily composed of Cu/Ag d-states and Se p-states and the conduction band minimum (CBM) is dominated by Sn s-states and Se p-states. Optical properties, including the complex dielectric function, refractive index, reflectivity, extinction coefficient, and absorption spectra, were systematically evaluated. The high absorption coefficients highlight strong light-harvesting potential in the visible region, reinforcing the suitability of these materials for solar energy conversion. Additionally, thermoelectric transport properties were analyzed using the BoltzTraP code, yielding key parameters such as electrical conductivity, Seebeck coefficient, and electronic thermal conductivity. These findings contribute valuable insights into the tunability of electronic and thermal transport properties via Ag substitution, offering guidance for the design of multifunctional materials in hybrid photovoltaic/thermoelectric (PV/TE) systems. This work lays the groundwork for future studies in band gap engineering, defect tolerance, and device optimization for solar energy applications.