人工晶体学报2026，Vol.55Issue(5)：782-790,9.DOI:10.16553/j.cnki.issn1000-985x.2025.0258
RbYS2电子结构、光学性质及本征缺陷诱导p型导电性的第一性原理研究
First-Principles Study on Electronic Structure,Optical Properties,and Intrinsic Defect-Induced p-Type Conductivity of RbYS2
摘要
Abstract
Transparent conductive materials have significant application value in the field of optoelectronic devices due to their combination of high visible light transmittance and good electrical conductivity.However,the development of high-performance p-type transparent conductive materials still faces challenges.Based on the first-principles calculations of density functional theory,this study systematically analyzed the electronic structure,optical properties and p-type conductive behavior dominated by intrinsic defects of RbYS2.The calculation results show that RbYS2 is an indirect bandgap semiconductor with a bandgap width of 3.30 eV.The optical property calculations indicate that RbYS2 exhibits weak absorption in the visible light region,demonstrating good transparency.Calculations of mechanical properties indicate that RbYS2 has good mechanical stability and exhibits obvious mechanical anisotropy.Further studies on intrinsic defects and carrier thermodynamics simulations reveal that under S-rich growth conditions,Rb vacancy VRb is the most favorably formed acceptor-type defect,with a formation energy of 1.14 eV,and a transition level ε(0/-)locates 0.225 eV above the valence band maximum(VBM).When the defects are formed during high-temperature growth and their concentration is fixed at 1 200 K followed by rapid quenching to room temperature,the hole concentration of the system can reach 5.78×1018 cm-3,presenting stable p-type conductive characteristics at room temperature while maintaining good optical transparency.关键词
RbYS2/力学性质/光学性质/本征缺陷/热力学模拟/第一性原理/密度泛函理论Key words
RbYS2/mechanical property/optical property/intrinsic defect/thermodynamic simulation/first-principle/density functional theory分类
数理科学引用本文复制引用
邹江,谢泉..RbYS2电子结构、光学性质及本征缺陷诱导p型导电性的第一性原理研究[J].人工晶体学报,2026,55(5):782-790,9.基金项目
贵阳市科技平台建设项目(筑科合同[2023]7-3) （筑科合同[2023]7-3）
遵义市科技计划项目(遵市科合HZ字[2022]122号) （遵市科合HZ字[2022]122号）
遵义市红花岗区科技计划项目(遵红科合师字[2022]07号) （遵红科合师字[2022]07号）
