人工晶体学报2022，Vol.51Issue(1)：56-64,9.
Mg,N掺杂β-Ga2O3光电性质的第一性原理计算
First-Principle Study on Photoelectric Properties of Mg, N Doped β-Ga2O3
摘要
Abstract
The structural, electronic and optical properties of Mg single doped, N single doped and different concentrations Mg-N co-dopedβ-Ga2 O3 were studied via the first-principles calculation based on density function theory. This work aims to improve the effect of p-typeβ-Ga2 O3 doping. Five models were built including Mg single doped, N-single doped, 1 Mg-N doped, 2 Mg-N doped and 3 Mg-N doped β-Ga2 O3 . Among them, the model of 3 Mg-N doped β-Ga2 O3 shows the most stable structure than other doped systems. In attention to, the bandgap of 3 Mg-N doped β-Ga2 O3 material is the smallest. And occupied states contributed by N 2p and Mg 3s inhibit the formation of oxygen vacancies, which increases the concentration of holes. Thus, 3 Mg-N dopedβ-Ga2 O3 system displays excellent p-type feature. Adsorption peak is obvious red-shift in 3 Mg-N doped system, and the adsorption coefficient is bigger at solar-blind region, which is ascribed to the interband electron transition from the Ga 4s, Ga 4p, Mg 3s of conduct band to O 2p, N 2p of valence band. This work will provide a theoretical guide for the study and application of p-typeβ-Ga2 O3 materials.关键词
β-Ga2O3/掺杂/p型掺杂/结构性质/电子性质/光学性质/第一性原理Key words
β-Ga2O3/doping/p-type doping/structural property/electronic property/optical property/first-principle分类
数理科学引用本文复制引用
任姗姗,付小倩,赵贺,王洪刚..Mg,N掺杂β-Ga2O3光电性质的第一性原理计算[J].人工晶体学报,2022,51(1):56-64,9.基金项目
National Natural Science Foundation of China(61601198) （61601198）
China Scholarship Council(CSC201908370113) （CSC201908370113）
Shandong Provincial Natural Science Foundation(ZR2019MF010) （ZR2019MF010）
Doctoral Foundation of University of Jinan(XBS1714) （XBS1714）
