{"title":"The Electronic and Optical Properties of Ultrathin Nanostructured Praseodymium Disulfide","authors":"J. Zhang, W. Wang","doi":"10.1134/s1990793124700167","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The lanthanide disulfides have been studied many times, but their various physical chemistry properties still need to be improved. In this paper, we carried out calculations based on density functional theory to investigate the structural, electronic, optical, and elastic properties for ultrathin nanostructured praseodymium disulfide. The band structures and density of states were calculations and analyses in the part of electronic property. We also calculated the real and imaginary parts of dielectric function, absorption coefficient, extinction coefficient and reflectivity to deeply analyze the optical properties. It’s found that praseodymium disulfide shows good characteristics required for potential photovoltaic applications. In addition, the elastic properties were evaluated to check mechanical stability and examine relevant elastic parameters such as Young’s modulus, shear modulus, Poisson’s ratio, etc. Our results indicate that praseodymium disulfide has attractive mechanical, electronic, and optical properties, which making this ultrathin nanostructure suitable for photovoltaic device and engineering applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry B","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s1990793124700167","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The lanthanide disulfides have been studied many times, but their various physical chemistry properties still need to be improved. In this paper, we carried out calculations based on density functional theory to investigate the structural, electronic, optical, and elastic properties for ultrathin nanostructured praseodymium disulfide. The band structures and density of states were calculations and analyses in the part of electronic property. We also calculated the real and imaginary parts of dielectric function, absorption coefficient, extinction coefficient and reflectivity to deeply analyze the optical properties. It’s found that praseodymium disulfide shows good characteristics required for potential photovoltaic applications. In addition, the elastic properties were evaluated to check mechanical stability and examine relevant elastic parameters such as Young’s modulus, shear modulus, Poisson’s ratio, etc. Our results indicate that praseodymium disulfide has attractive mechanical, electronic, and optical properties, which making this ultrathin nanostructure suitable for photovoltaic device and engineering applications.
期刊介绍：
Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.
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