{"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}
引用次数: 0
Abstract
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