{"title":"Pressure-dependent optoelectronic properties of TlInS2 crystals (II): Insights from DFT simulations","authors":"","doi":"10.1016/j.physb.2024.416568","DOIUrl":null,"url":null,"abstract":"<div><div>This study investigates the structural and optical properties of TlInS<sub>2</sub> crystals under elevated pressures using density functional theory (DFT). The dielectric function shows significant shifts under pressure, indicating changes in electronic transitions and band structures. Analysis of the refractive index reveals pressure-induced spectral peaks and a semiconductor-to-metal transition at 6.25 GPa. Reflectivity measurements show an increase with pressure, reaching 0.504 at 10 GPa, suggesting enhanced optical properties. Optical conductivity analysis shows increased total conductivity with pressure due to reduced band gap energy, stimulating exciton formation and metallic behavior beyond 6.25 GPa. These comprehensive insights into the pressure-dependent behaviors of TlInS<sub>2</sub> are essential for potential applications in electronic and optoelectronic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-24","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/S0921452624009098","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 investigates the structural and optical properties of TlInS2 crystals under elevated pressures using density functional theory (DFT). The dielectric function shows significant shifts under pressure, indicating changes in electronic transitions and band structures. Analysis of the refractive index reveals pressure-induced spectral peaks and a semiconductor-to-metal transition at 6.25 GPa. Reflectivity measurements show an increase with pressure, reaching 0.504 at 10 GPa, suggesting enhanced optical properties. Optical conductivity analysis shows increased total conductivity with pressure due to reduced band gap energy, stimulating exciton formation and metallic behavior beyond 6.25 GPa. These comprehensive insights into the pressure-dependent behaviors of TlInS2 are essential for potential applications in electronic and 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