人工晶体学报2025，Vol.54Issue(8)：1426-1432,7.DOI:10.16553/j.cnki.issn1000-985x.2025.0011
共掺杂β-Ga2O3导电性质第一性原理研究
First-Principles Study on the Electrical Properties of Co-Doped β-Ga2O3
摘要
Abstract
In this study,the structural and electronic properties of three β-Ga2O3 systems,Mg-Al co-doped,F-Zn co-doped and N-Mg co-doped were investigated by first-principles calculations based on density functional theory,with the aim of obtaining high-performance P-type conductive β-Ga2O3 materials.The results indicate that the Mg-Al co-doped and F-Zn co-doped β-Ga2O3 remain direct bandgap semiconductors,while the N-Mg co-doped system becomes an indirect bandgap semiconductor.These systems exhibit relatively low formation energies.Among them,the Mg-Al co-doped β-Ga2O3 system exhibits the lowest formation energy,indicating better thermodynamic stability.In this system,the Mg-p and Al-p orbitals shift the valence band toward higher energy,crossing the Fermi level,making it the most promising candidate for P-type conductivity among the three systems.关键词
共掺杂β-Ga2O3/第一性原理/P型导电/电子结构/密度泛函理论/半导体Key words
co-doped β-Ga2O3/first-principle/P-type conductivity/electronic structure/density functional theory/semiconductor分类
数理科学引用本文复制引用
王淳,王坤,宋相满,任林,张浩..共掺杂β-Ga2O3导电性质第一性原理研究[J].人工晶体学报,2025,54(8):1426-1432,7.基金项目
国家自然科学基金(52276102) （52276102）
