{"title":"研究立方包晶 BXO3(X = P、As、Sb、Bi)的电子、光学和热电特性:DFT 计算","authors":"Said M. Al Azar","doi":"10.1016/j.rinp.2024.108005","DOIUrl":null,"url":null,"abstract":"<div><div>The structural, electronics, optical, and thermoelectric characteristics of BXO<sub>3</sub>(X = P, As, Sb, and Bi) perovskites are investigated within the density functional theory (DFT) framework. The full potential linearized augmented plane wave method employs various exchange–correlation potential approximations to estimate the ground state’s physical properties. The ground state stability of BXO<sub>3</sub> perovskites was examined and all compounds have shown their cubic structure stability. The computed ground state structural parameters in the stability phase agree well with the available literature. Our results of optical properties indicated the potential use of BXO<sub>3</sub>(X = P, As, Sb, and Bi) in visible and ultraviolet zones of optoelectronic devices. The studied perovskites have indirect bandgap energy except BSbO<sub>3</sub> has a direct bandgap. Notably, our findings show that except for BPO<sub>3</sub> the figure of merit (ZT) values approach unity within the temperature range of 100–800 K for BSbO<sub>3</sub> and BBiO<sub>3</sub>. In contrast, for BAsO<sub>3</sub> the value decreases rapidly from one after 300 K. These perovskites are prospective candidates for thermoelectric applications.</div></div>","PeriodicalId":21042,"journal":{"name":"Results in Physics","volume":"66 ","pages":"Article 108005"},"PeriodicalIF":4.4000,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Study the electronic, optical, and thermoelectric characteristics of cubic perovskite BXO3 (X = P, As, Sb, Bi): DFT calculations\",\"authors\":\"Said M. Al Azar\",\"doi\":\"10.1016/j.rinp.2024.108005\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The structural, electronics, optical, and thermoelectric characteristics of BXO<sub>3</sub>(X = P, As, Sb, and Bi) perovskites are investigated within the density functional theory (DFT) framework. The full potential linearized augmented plane wave method employs various exchange–correlation potential approximations to estimate the ground state’s physical properties. The ground state stability of BXO<sub>3</sub> perovskites was examined and all compounds have shown their cubic structure stability. The computed ground state structural parameters in the stability phase agree well with the available literature. Our results of optical properties indicated the potential use of BXO<sub>3</sub>(X = P, As, Sb, and Bi) in visible and ultraviolet zones of optoelectronic devices. The studied perovskites have indirect bandgap energy except BSbO<sub>3</sub> has a direct bandgap. Notably, our findings show that except for BPO<sub>3</sub> the figure of merit (ZT) values approach unity within the temperature range of 100–800 K for BSbO<sub>3</sub> and BBiO<sub>3</sub>. In contrast, for BAsO<sub>3</sub> the value decreases rapidly from one after 300 K. These perovskites are prospective candidates for thermoelectric applications.</div></div>\",\"PeriodicalId\":21042,\"journal\":{\"name\":\"Results in Physics\",\"volume\":\"66 \",\"pages\":\"Article 108005\"},\"PeriodicalIF\":4.4000,\"publicationDate\":\"2024-10-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Results in Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2211379724006909\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Results in Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2211379724006909","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Study the electronic, optical, and thermoelectric characteristics of cubic perovskite BXO3 (X = P, As, Sb, Bi): DFT calculations
The structural, electronics, optical, and thermoelectric characteristics of BXO3(X = P, As, Sb, and Bi) perovskites are investigated within the density functional theory (DFT) framework. The full potential linearized augmented plane wave method employs various exchange–correlation potential approximations to estimate the ground state’s physical properties. The ground state stability of BXO3 perovskites was examined and all compounds have shown their cubic structure stability. The computed ground state structural parameters in the stability phase agree well with the available literature. Our results of optical properties indicated the potential use of BXO3(X = P, As, Sb, and Bi) in visible and ultraviolet zones of optoelectronic devices. The studied perovskites have indirect bandgap energy except BSbO3 has a direct bandgap. Notably, our findings show that except for BPO3 the figure of merit (ZT) values approach unity within the temperature range of 100–800 K for BSbO3 and BBiO3. In contrast, for BAsO3 the value decreases rapidly from one after 300 K. These perovskites are prospective candidates for thermoelectric applications.
Results in PhysicsMATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY
CiteScore
8.70
自引率
9.40%
发文量
754
审稿时长
50 days
期刊介绍:
Results in Physics is an open access journal offering authors the opportunity to publish in all fundamental and interdisciplinary areas of physics, materials science, and applied physics. Papers of a theoretical, computational, and experimental nature are all welcome. Results in Physics accepts papers that are scientifically sound, technically correct and provide valuable new knowledge to the physics community. Topics such as three-dimensional flow and magnetohydrodynamics are not within the scope of Results in Physics.
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