Sc-N共掺杂β-Ga_(2)O_(3)电子结构和光学性质的第一性原理研究  

First-Principles Study of the Electronic Structure and Optical Properties of Sc–N Co-doped β-Ga_(2)O_(3)

作　　者：区力函 李海侠[1,2] 陈春宇 陈尚举 OU Lihan;LI Haixia;CHEN Chunyu;CHEN Shangju(Universities of Guangxi Province Key Laboratory of Advanced Manufacturing and Automation Technology,Guilin University of Technology,Guilin 541006,China;College of Mechanical and Control Engineering,Guilin University of Technology,Guilin 541006,China)

机构地区：[1]桂林理工大学广西高校先进制造与自动化技术重点实验室,桂林541006 [2]桂林理工大学机械与控制工程学院,桂林541006

出　　处：《中国陶瓷》2025年第1期26-33,共8页China Ceramics

基　　金：广西自然科学基金(2021GXNSFAA220091)。

摘　　要：基于密度泛函理论的第一性原理计算,研究了Sc单掺杂、N单掺杂和Sc–N共掺杂β-Ga_(2)O_(3)的晶格常数、电子结构以及光学性质。研究结果表明本征β-Ga_(2)O_(3)的带隙为1.99 eV,掺杂后所有掺杂体系的带隙变小,且均为直接带隙半导体,电子更加容易跃迁至导带,增强材料的对可见光的吸收性能;光学性质计算结果表明所有掺杂体系的静态介电常数变大,增强电荷束缚能力和极化能力,Sc–N共掺杂后改善β-Ga_(2)O_(3)的可见光区域和紫外光区域的吸收系数,表明Sc–N共掺杂β-Ga_(2)O_(3)的材料有望于应用紫外探测领域。Based on the first-principles calculations of density functional theory,the lattice constants,electronic structures and optical properties of Sc-doped,N-doped and Sc–N-co-doped β-Ga_(2)O_(3) have been studied.The results show that the intrinsic β-Ga_(2)O_(3) has a band gap of 1.99 eV.After doping,the band gaps of all doped systems decrease,which are all direct band gap semiconductors.This makes it easier for electrons to transition to the conduction band,enhancing the material’s absorption properties for visible light.The calculations of optical properties demonstrate that the static dielectric constants of all doped systems increase,enhancing the charge confinement and polarization ability.Sc–N co-doping improves the absorption coefficient of β-Ga_(2)O_(3) in the visible and ultraviolet regions,indicating the potential application of Sc–N codoped β-Ga_(2)O_(3) materials in ultraviolet detection.

关 键 词：第一性原理 β-Ga_(2)O_(3) 电子结构 光学性质 

分 类 号：TQ174.75[化学工程—陶瓷工业]