人工晶体学报2026，Vol.55Issue(2)：307-313,7.DOI:10.16553/j.cnki.issn1000-985x.2025.0204
MgS的力学性质与p型缺陷的第一性原理计算
First-Principles Calculation on Mechanical Properties and p-Type Defects of MgS
摘要
Abstract
Transparent conducting materials(TCMs),which combine high optical transparency and good electrical conductivity,are essential in applications such as optoelectronic displays,solar cells,and low-emissivity windows.While n-type TCMs have been widely commercialized,the development of high-performance p-type TCMs remains challenging.MgS,with its wide band gap and high transmittance,has been identified as a promising candidate for p-type TCMs.In this work,the mechanical properties of zinc blende MgS were systematically investigated using hybrid functional method,and its p-type conduction mechanism is further explored through defect calculations.The calculated elastic constants satisfy the Born stability criteria,and the Pugh ratio of 3.08 indicates ductile behavior with a certain degree of anisotropy.Defect calculations reveal that under S-rich conditions,the VMg acts as a shallow acceptor with ionization energy e(0/-)=0.158 eV,favoring hole conduction.Moreover,a pronounced self-compensation effect is observed between NaMg and Naint under thermodynamic equilibrium,suggesting that non-equilibrium synthesis strategies,such as molecular beam epitaxy,should be considered for achieving stable p-type doping through NaMg defects.关键词
MgS/力学性质/本征缺陷/p型掺杂/第一性原理/密度泛函理论/透明导电材料Key words
MgS/mechanical property/intrinsic defect/p-type doping/first-principle/density functional theory/transparent conductive material分类
数理科学引用本文复制引用
邹江,谢泉..MgS的力学性质与p型缺陷的第一性原理计算[J].人工晶体学报,2026,55(2):307-313,7.基金项目
贵阳市科技平台建设项目(筑科合同[2023]7-3,遵市科合HZ字[2022]122号,遵红科合师字[2022]07号,遵师BS[2025]01,遵师BS[2023]2号) （筑科合同[2023]7-3,遵市科合HZ字[2022]122号,遵红科合师字[2022]07号,遵师BS[2025]01,遵师BS[2023]2号）
