{"title":"无铅空位有序双包晶 In2PdCl6 (IPC) 某些物理性质和应用的初步原理研究","authors":"","doi":"10.1016/j.physb.2024.416539","DOIUrl":null,"url":null,"abstract":"<div><p>Density functional theory is applied to investigate structural, mechanical, electronic, thermoelectric, thermodynamic and optical properties of the inorganic vacancy ordered double perovskite In<sub>2</sub>PdCl<sub>6</sub> (IPC). It shows stability in rock-salt structure. It is thermodynamically, dynamically and mechanically stable, elastically anisotropic and ductile with dominant metallic bonding and high melting temperature. It is a semiconductor with direct band-gap of 1.25 eV, which makes it a potential photovoltaic material. It is also a potential thermoelectric material in the temperature regime 600–800 <em>K</em>. Response of different thermodynamic parameters of the IPC to temperature and pressure variation has also been studied. The IPC shows high optical absorption in the almost entire UV region to the violet of the visible spectrum, which is supported by the calculated optical gap of 2.77 eV. Therefore, the IPC may be a potential candidate for optoelectronic and photovoltaic applications in the entire UV to the violet of the visible spectrum.</p></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First principle investigation of some physical properties and applications of lead-free vacancy ordered double perovskite In2PdCl6 (IPC)\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416539\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Density functional theory is applied to investigate structural, mechanical, electronic, thermoelectric, thermodynamic and optical properties of the inorganic vacancy ordered double perovskite In<sub>2</sub>PdCl<sub>6</sub> (IPC). It shows stability in rock-salt structure. It is thermodynamically, dynamically and mechanically stable, elastically anisotropic and ductile with dominant metallic bonding and high melting temperature. It is a semiconductor with direct band-gap of 1.25 eV, which makes it a potential photovoltaic material. It is also a potential thermoelectric material in the temperature regime 600–800 <em>K</em>. Response of different thermodynamic parameters of the IPC to temperature and pressure variation has also been studied. The IPC shows high optical absorption in the almost entire UV region to the violet of the visible spectrum, which is supported by the calculated optical gap of 2.77 eV. Therefore, the IPC may be a potential candidate for optoelectronic and photovoltaic applications in the entire UV to the violet of the visible spectrum.</p></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624008809\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624008809","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
应用密度泛函理论研究了无机空位有序双包晶In2PdCl6(IPC)的结构、机械、电子、热电、热力学和光学特性。它在岩盐结构中表现出稳定性。它具有热力学、动力学和机械稳定性,弹性各向异性和韧性,金属键占主导地位,熔化温度高。它是一种直接带隙为 1.25 eV 的半导体,因此是一种潜在的光伏材料。此外,还研究了 IPC 不同热力学参数对温度和压力变化的响应。IPC 在几乎整个紫外区到可见光谱的紫光区都显示出较高的光吸收,这一点得到了 2.77 eV 光隙计算值的支持。因此,在整个紫外到可见光谱的紫光区,IPC 可能是光电和光伏应用的潜在候选材料。
First principle investigation of some physical properties and applications of lead-free vacancy ordered double perovskite In2PdCl6 (IPC)
Density functional theory is applied to investigate structural, mechanical, electronic, thermoelectric, thermodynamic and optical properties of the inorganic vacancy ordered double perovskite In2PdCl6 (IPC). It shows stability in rock-salt structure. It is thermodynamically, dynamically and mechanically stable, elastically anisotropic and ductile with dominant metallic bonding and high melting temperature. It is a semiconductor with direct band-gap of 1.25 eV, which makes it a potential photovoltaic material. It is also a potential thermoelectric material in the temperature regime 600–800 K. Response of different thermodynamic parameters of the IPC to temperature and pressure variation has also been studied. The IPC shows high optical absorption in the almost entire UV region to the violet of the visible spectrum, which is supported by the calculated optical gap of 2.77 eV. Therefore, the IPC may be a potential candidate for optoelectronic and photovoltaic applications in the entire UV to the violet of the visible spectrum.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces