Mustapha Madi, El Houssine Atmani, Ahmed El Manouni, Nejma Fazouan, Hamza Imtki
{"title":"Structural, electronic, and optical properties of undoped and Se-doped Sb2S3: A density functional theory study","authors":"Mustapha Madi, El Houssine Atmani, Ahmed El Manouni, Nejma Fazouan, Hamza Imtki","doi":"10.1016/j.physb.2025.417089","DOIUrl":null,"url":null,"abstract":"<div><div>This study employs a density functional theory (DFT) framework to investigate the structural, electronic, and optical enhancements induced by selenium (Se) doping in antimony sulfide (Sb<sub>2</sub>S<sub>3</sub>). Se incorporation reduces the bandgap from 1.70 eV (undoped) to 1.55 eV, attributed to orbital interactions among Se-4p, S-3p, and Sb-5p, which modify the electronic structure near the conduction and valence band edges. The optical properties analysis reveals significant changes with Se doping, including an increased extinction coefficient and enhanced absorption across the ultraviolet–visible spectrum, which improves Sb<sub>2</sub>S<sub>3</sub>’s light-harvesting efficiency. Furthermore, Se doping reduces dielectric anisotropy, decreases the refractive index, and reflectivity. These findings position Se-doped Sb<sub>2</sub>S<sub>3</sub> as a promising candidate for optoelectronic applications, offering valuable insights into non-metal doping strategies for improved solar energy conversion.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"706 ","pages":"Article 417089"},"PeriodicalIF":2.8000,"publicationDate":"2025-03-06","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/S0921452625002066","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 employs a density functional theory (DFT) framework to investigate the structural, electronic, and optical enhancements induced by selenium (Se) doping in antimony sulfide (Sb2S3). Se incorporation reduces the bandgap from 1.70 eV (undoped) to 1.55 eV, attributed to orbital interactions among Se-4p, S-3p, and Sb-5p, which modify the electronic structure near the conduction and valence band edges. The optical properties analysis reveals significant changes with Se doping, including an increased extinction coefficient and enhanced absorption across the ultraviolet–visible spectrum, which improves Sb2S3’s light-harvesting efficiency. Furthermore, Se doping reduces dielectric anisotropy, decreases the refractive index, and reflectivity. These findings position Se-doped Sb2S3 as a promising candidate for optoelectronic applications, offering valuable insights into non-metal doping strategies for improved solar energy conversion.
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