{"title":"Investigating the effect of Pb doping on the structural, electronic, magnetic, and optical properties of wurtzite CdS","authors":"","doi":"10.1016/j.physb.2024.416517","DOIUrl":null,"url":null,"abstract":"<div><p>This study focuses on comprehensively investigating the crystal structure, electronic, magnetic and optical properties of pure and Pb-doped CdS at different concentrations using first-principles methods with the GGA-PBE+U approximation. Our calculations successfully reproduce the experimentally observed optimized lattice parameters and band gap values for both pure and Pb-doped CdS systems. Band structure results show a large and significant reduction in the band gap of Pb-doped CdS at low concentrations, followed by a steady increase at high Pb concentrations. The electron density distribution show the covalent nature between Cd-S and Pb-S. The optical properties of pur and Pb-doped CdS show: a significant increase in absorption and in reflectivity in the visible and ultraviolet domains with doping. Finally, a reduction in optical transmission in the visible energy domain. These optical analyzes provide essential information on the behavior of these materials, thus broadening its practical applications, notably in the design of optoelectronic devices.</p></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-13","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/S0921452624008585","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
This study focuses on comprehensively investigating the crystal structure, electronic, magnetic and optical properties of pure and Pb-doped CdS at different concentrations using first-principles methods with the GGA-PBE+U approximation. Our calculations successfully reproduce the experimentally observed optimized lattice parameters and band gap values for both pure and Pb-doped CdS systems. Band structure results show a large and significant reduction in the band gap of Pb-doped CdS at low concentrations, followed by a steady increase at high Pb concentrations. The electron density distribution show the covalent nature between Cd-S and Pb-S. The optical properties of pur and Pb-doped CdS show: a significant increase in absorption and in reflectivity in the visible and ultraviolet domains with doping. Finally, a reduction in optical transmission in the visible energy domain. These optical analyzes provide essential information on the behavior of these materials, thus broadening its practical applications, notably in the design of optoelectronic devices.
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