{"title":"新型稀土三元钙钛矿的光学、电子和热电特性的高级计算见解","authors":"Abdelhay Salah Mohamed, Faheem Abbas","doi":"10.1002/qua.27484","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>Rare-earth ternary materials are distinguished by their tunable optoelectronic characteristics and high thermal stability. First principles computations examine the intricate interaction of novel rare-earth-based ternary chalcogenide's electronic, optical, and thermoelectric properties. The spin-down channel of PrHSe exhibits a substantial energy gap resulting in half-metallic behavior. The f orbitals of Pr and Er play an important role in forming bonds with Se and H atoms, contributing significantly to the valence band. The preponderance of Pr-f and Er-f orbitals near the top of the valence band indicate that electrons in these orbitals are the most energetic and participate in bonding interactions within these materials. The ErHSe has a greater absorption rate than PrHSe, and both materials behave isotropically in the <i>xx</i> and <i>zz</i> directions. The highest peaks of the reflection coefficient (50%–70%) in the 1.0–13.8 eV range suggested a significant level of UV reflectivity. The PrHSe has a higher intrinsic carrier concentration for conduction than ErHSe. At lower temperatures, carrier concentrations increase due to thermal activation processes, improving the Seebeck coefficient in these materials.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare-Earth Ternary Chalcogenides\",\"authors\":\"Abdelhay Salah Mohamed, Faheem Abbas\",\"doi\":\"10.1002/qua.27484\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div>\\n \\n <p>Rare-earth ternary materials are distinguished by their tunable optoelectronic characteristics and high thermal stability. First principles computations examine the intricate interaction of novel rare-earth-based ternary chalcogenide's electronic, optical, and thermoelectric properties. The spin-down channel of PrHSe exhibits a substantial energy gap resulting in half-metallic behavior. The f orbitals of Pr and Er play an important role in forming bonds with Se and H atoms, contributing significantly to the valence band. The preponderance of Pr-f and Er-f orbitals near the top of the valence band indicate that electrons in these orbitals are the most energetic and participate in bonding interactions within these materials. The ErHSe has a greater absorption rate than PrHSe, and both materials behave isotropically in the <i>xx</i> and <i>zz</i> directions. The highest peaks of the reflection coefficient (50%–70%) in the 1.0–13.8 eV range suggested a significant level of UV reflectivity. The PrHSe has a higher intrinsic carrier concentration for conduction than ErHSe. At lower temperatures, carrier concentrations increase due to thermal activation processes, improving the Seebeck coefficient in these materials.</p>\\n </div>\",\"PeriodicalId\":182,\"journal\":{\"name\":\"International Journal of Quantum Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-09-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Quantum Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/qua.27484\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27484","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
稀土三元材料具有可调光电特性和高热稳定性。第一性原理计算研究了新型稀土基三元掺杂物的电子、光学和热电特性之间错综复杂的相互作用。PrHSe 的自旋向下通道表现出很大的能隙,导致半金属行为。Pr 和 Er 的 f 轨道在与 Se 原子和 H 原子形成键合方面起着重要作用,对价带的贡献很大。靠近价带顶部的 Pr-f 和 Er-f 轨道占绝大多数,这表明这些轨道中的电子能量最高,并参与了这些材料内部的成键相互作用。ErHSe 的吸收率高于 PrHSe,而且这两种材料在 xx 和 zz 方向上都表现为各向同性。在 1.0-13.8 eV 范围内,反射系数的最高峰(50%-70%)表明了紫外线反射率的显著水平。与 ErHSe 相比,PrHSe 在传导方面具有更高的本征载流子浓度。在较低温度下,载流子浓度会因热启动过程而增加,从而提高这些材料的塞贝克系数。
Advanced Computational Insights Into the Optical, Electronic, and Thermoelectric Characteristics of Novel Rare-Earth Ternary Chalcogenides
Rare-earth ternary materials are distinguished by their tunable optoelectronic characteristics and high thermal stability. First principles computations examine the intricate interaction of novel rare-earth-based ternary chalcogenide's electronic, optical, and thermoelectric properties. The spin-down channel of PrHSe exhibits a substantial energy gap resulting in half-metallic behavior. The f orbitals of Pr and Er play an important role in forming bonds with Se and H atoms, contributing significantly to the valence band. The preponderance of Pr-f and Er-f orbitals near the top of the valence band indicate that electrons in these orbitals are the most energetic and participate in bonding interactions within these materials. The ErHSe has a greater absorption rate than PrHSe, and both materials behave isotropically in the xx and zz directions. The highest peaks of the reflection coefficient (50%–70%) in the 1.0–13.8 eV range suggested a significant level of UV reflectivity. The PrHSe has a higher intrinsic carrier concentration for conduction than ErHSe. At lower temperatures, carrier concentrations increase due to thermal activation processes, improving the Seebeck coefficient in these materials.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.