Electronic structure and optical properties of Ge-and F-doped α-Ga2O3:First-principles investigations  

作　　者：Ti-Kang Shu Rui-Xia Miao San-Dong Guo Shao-Qing Wang Chen-He Zhao Xue-Lan Zhang 束体康;苗瑞霞;郭三栋;王少青;赵晨鹤;张雪兰(School of Electronic Engineering,Xi’an University of Posts&Telecommunications,Xi’an 710121,China)

机构地区：[1]School of Electronic Engineering,Xi’an University of Posts&Telecommunications,Xi’an 710121,China

出　　处：《Chinese Physics B》2020年第12期402-407,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.51302215);the Natural Science Basic Research Program of Shaanxi Province,China(Grant Nos.2018JQ6084 and 2019JQ-860).

摘　　要：The prospect ofα-Ga2O3 in optical and electrical devices application is fascinating.In order to obtain better performance,Ge and F elements with similar electronegativity and atomic size are selected as dopants.Based on density functional theory(DFT),we systematically research the electronic structure and optical properties of dopedα-Ga2O3 by GGA+U calculation method.The results show that Ge atoms and F atoms are effective n-type dopants.For Ge-dopedα-Ga2O3,it is probably obtained under O-poor conditions.However,for F-dopedα-Ga2O3,it is probably obtained under O-rich conditions.The doping system of F element is more stable due to the lower formation energy.In this investigation,it is found that two kinds of doping can reduce theα-Ga2O3 band gap and improve the conductivity.What is more,it is observed that the absorption edge after doping has a blue shift and causes certain absorption effect on the visible region.Through the whole scale of comparison,Ge doping is more suitable for the application of transmittance materials,yet F doping is more appropriate for the application of deep ultraviolet devices.We expect that our research can provide guidance and reference for preparation ofα-Ga2O3 thin films and photoelectric devices.

关 键 词：DFT GGA+U calculation method α-Ga2O3 DOPING 

分 类 号：TN36[电子电信—物理电子学] TQ133.51[化学工程—无机化工]