{"title":"研究CdSe \\(_{x}\\) Te \\(_{1-x}\\)合金的热和光学响应特性的第一性原理计算","authors":"D. A. Adem, T. E. Ada, K. N. Nigussa","doi":"10.1140/epjb/s10051-025-00862-0","DOIUrl":null,"url":null,"abstract":"<p>This study investigates the structural, electronic, thermal, and optical properties of the zinc blende CdSe<span>\\(_{x}\\)</span>Te<span>\\(_{1-x}\\)</span> alloy systems (where x = 0.0, 0.25, 0.50, 0.75, and 1.0 using first-principles density functional theory (DFT) calculations. To analyze the electronic structure and related properties, we employed the full-potential linear-augmented plane wave (FP-LAPW) method, utilizing the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional and Hubbard correction (U). To understand the thermodynamical properties of these alloys, we performed quasi-harmonic lattice dynamics calculations considering phonon-phonon interactions. This approach enabled us to compute phonon group velocities, phonon lifetimes, and lattice thermal conductivity. The findings are compared with relevant previous theoretical and experimental studies, and, thus, provide valuable insights into the structural, electronic, thermal, and optical characteristics of CdSe<span>\\(_{x}\\)</span>Te<span>\\(_{1-x}\\)</span> alloys. Our study reveals that the CdSe<span>\\(_{0.5}\\)</span>Te<span>\\(_{0.5}\\)</span> ternary alloy has a potential as a better promising candidate for dual energy conversion applications by behaving as a photovoltaic as well as thermoelectric material.</p>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 1","pages":""},"PeriodicalIF":1.7000,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles calculations to investigate thermal and optical response properties of CdSe\\\\(_{x}\\\\)Te\\\\(_{1-x}\\\\) alloys\",\"authors\":\"D. A. Adem, T. E. Ada, K. N. Nigussa\",\"doi\":\"10.1140/epjb/s10051-025-00862-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>This study investigates the structural, electronic, thermal, and optical properties of the zinc blende CdSe<span>\\\\(_{x}\\\\)</span>Te<span>\\\\(_{1-x}\\\\)</span> alloy systems (where x = 0.0, 0.25, 0.50, 0.75, and 1.0 using first-principles density functional theory (DFT) calculations. To analyze the electronic structure and related properties, we employed the full-potential linear-augmented plane wave (FP-LAPW) method, utilizing the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional and Hubbard correction (U). To understand the thermodynamical properties of these alloys, we performed quasi-harmonic lattice dynamics calculations considering phonon-phonon interactions. This approach enabled us to compute phonon group velocities, phonon lifetimes, and lattice thermal conductivity. The findings are compared with relevant previous theoretical and experimental studies, and, thus, provide valuable insights into the structural, electronic, thermal, and optical characteristics of CdSe<span>\\\\(_{x}\\\\)</span>Te<span>\\\\(_{1-x}\\\\)</span> alloys. Our study reveals that the CdSe<span>\\\\(_{0.5}\\\\)</span>Te<span>\\\\(_{0.5}\\\\)</span> ternary alloy has a potential as a better promising candidate for dual energy conversion applications by behaving as a photovoltaic as well as thermoelectric material.</p>\",\"PeriodicalId\":787,\"journal\":{\"name\":\"The European Physical Journal B\",\"volume\":\"98 1\",\"pages\":\"\"},\"PeriodicalIF\":1.7000,\"publicationDate\":\"2025-01-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The European Physical Journal B\",\"FirstCategoryId\":\"4\",\"ListUrlMain\":\"https://link.springer.com/article/10.1140/epjb/s10051-025-00862-0\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal B","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjb/s10051-025-00862-0","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
本研究利用第一性原理密度泛函理论(DFT)计算研究了闪锌矿CdSe \(_{x}\) Te \(_{1-x}\)合金体系(其中x = 0.0、0.25、0.50、0.75和1.0)的结构、电子、热学和光学性质。为了分析这些合金的电子结构和相关性质,我们采用了全势线性增强平面波(FP-LAPW)方法,利用广义梯度近似(GGA)和Perdew-Burke-Ernzerhof (PBE)泛函和Hubbard校正(U)。为了了解这些合金的热力学性质,我们进行了考虑声子-声子相互作用的准调和晶格动力学计算。这种方法使我们能够计算声子群速度、声子寿命和晶格热导率。这些发现与之前相关的理论和实验研究进行了比较,从而为CdSe \(_{x}\) Te \(_{1-x}\)合金的结构、电子、热学和光学特性提供了有价值的见解。我们的研究表明,CdSe \(_{0.5}\) Te \(_{0.5}\)三元合金具有作为光伏和热电材料的双重能量转换应用的更好的候选者的潜力。
First-principles calculations to investigate thermal and optical response properties of CdSe\(_{x}\)Te\(_{1-x}\) alloys
This study investigates the structural, electronic, thermal, and optical properties of the zinc blende CdSe\(_{x}\)Te\(_{1-x}\) alloy systems (where x = 0.0, 0.25, 0.50, 0.75, and 1.0 using first-principles density functional theory (DFT) calculations. To analyze the electronic structure and related properties, we employed the full-potential linear-augmented plane wave (FP-LAPW) method, utilizing the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) functional and Hubbard correction (U). To understand the thermodynamical properties of these alloys, we performed quasi-harmonic lattice dynamics calculations considering phonon-phonon interactions. This approach enabled us to compute phonon group velocities, phonon lifetimes, and lattice thermal conductivity. The findings are compared with relevant previous theoretical and experimental studies, and, thus, provide valuable insights into the structural, electronic, thermal, and optical characteristics of CdSe\(_{x}\)Te\(_{1-x}\) alloys. Our study reveals that the CdSe\(_{0.5}\)Te\(_{0.5}\) ternary alloy has a potential as a better promising candidate for dual energy conversion applications by behaving as a photovoltaic as well as thermoelectric material.