物理学报2024，Vol.73Issue(1)：216-225,10.DOI:10.7498/aps.73.20231147
基于第一性原理GGA+U方法研究Si掺杂β-Ga2O3电子结构和光电性质
Investigation of electronic structure and optoelectronic properties of Si-doped β-Ga2O3 using GGA+U method based on first-principle
摘要
Abstract
In this work,the formation energy,band structure,state density,differential charge density and optoelectronic properties of undoped β-Ga2O3 and Si doped β-Ga2O3 are calculated by using GGA+U method based on density functional theory.The results show that the Si-substituted tetrahedron Ga(1)is more easily synthesized experimentally,and the obtained β-Ga2O3 band gap and Ga-3d state peak are in good agreement with the experimental results,and the effective doping is more likely to be obtained under oxygen-poor conditions.After Si doping,the total energy band moves toward the low-energy end,and Fermi level enters the conduction band,showing n-type conductive characteristic.The Si-3s orbital electrons occupy the bottom of the conduction band,the degree of electronic occupancy is strengthened,and the conductivity is improved.The results from dielectric function ε2(ω)show that with the increase of Si doping concentration,the ability to stimulate conductive electrons first increases and then decreases,which is in good agreement with the quantitative analysis results of conductivity.The optical band gap increases and the absorption band edge rises slowly with the increase of Si doping concentration.The results of absorption spectra show that Si-doped β-Ga2O3 has the ability to realize the strong deep ultraviolet photoelectric detection.The calculated results provide a theoretical reference for further implementing the experimental investigation and the optimization innovation of Si-doped β-Ga2O3 and relative device design.关键词
GGA+U方法/Si掺杂β-Ga2O3/电子结构/光电性质Key words
GGA+U method/Si-doped β-Ga2O3/electronic structure/optoelectronic property引用本文复制引用
张英楠,张敏,张派,胡文博..基于第一性原理GGA+U方法研究Si掺杂β-Ga2O3电子结构和光电性质[J].物理学报,2024,73(1):216-225,10.基金项目
兴辽英才计划(批准号:XLYC1807170)和教育部产学合作协同育人项目(批准号:220900575223357)资助的课题. Project supported by the Liaoning Revitalization Talents Program,China(Grant No.XLYC1807170)and the University-Industry Collaborative Education Program of Ministry of Education,China(Grant No.220900575223357). （批准号:XLYC1807170）
