文献类型：期刊文献

英文题名：First-principle calculations of electronic and optical properties of Ti-doped beta-Ga2O3 with intrinsic defects

作者：Zhang, Zhendong Ding, Zhao Guo, Xiang Luo, Zijiang Wei, Jiemin Yang, Chen Huang, Yanbin Li, Zhihong

第一作者：Zhang, Zhendong

通信作者：Ding, Z[1];Ding, Z[2];Ding, Z[3]

机构：[1]Guizhou Univ, Coll Big Data & Informat Engn, Guiyang 550025, Guizhou, Peoples R China;[2]Guizhou Univ Finance & Econ, Sch Informat, Guiyang 550025, Guizhou, Peoples R China;[3]Guizhou Inst Technol, Sch Elect & Informat Engn, Guiyang 550025, Guizhou, Peoples R China;[4]Guizhou Univ, Key Lab Micronano Elect Guizhou Prov, Guiyang 550025, Guizhou, Peoples R China;[5]Guizhou Univ, Minist Educ, Power Semicond Device Reliabil Engn Ctr, Guiyang 550025, Guizhou, Peoples R China

第一机构：Guizhou Univ, Coll Big Data & Informat Engn, Guiyang 550025, Guizhou, Peoples R China

通信机构：corresponding author), Guizhou Univ, Coll Big Data & Informat Engn, Guiyang 550025, Guizhou, Peoples R China;corresponding author), Guizhou Univ, Key Lab Micronano Elect Guizhou Prov, Guiyang 550025, Guizhou, Peoples R China;corresponding author), Guizhou Univ, Minist Educ, Power Semicond Device Reliabil Engn Ctr, Guiyang 550025, Guizhou, Peoples R China.

年份：2019

卷号：6

期号：10

外文期刊名：MATERIALS RESEARCH EXPRESS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000487743400001)】；

基金：This study was supported by the National Natural Science Foundation of China (Grant No. 61564002, 11664005 and 61604046).

语种：英文

外文关键词：beta-Ga2O3; Ti; intrinsic defects; compensation effect

摘要：The crystal structures, electronic structures and optical properties of Ti-doped beta-Ga2O3 with intrinsic defects are investigated by first-principle calculations based on density functional theory and the compensation effect between Ti dopant and intrinsic defects is discussed. Four defective structures of Ti-doped beta-Ga2O3 include TiGa2O3Oi (Ointerstitial), TiGa2O3Gai (Ga interstitial), TiGa2O3VO (O vacancy) and TiGa2O3VGa (Ga vacancy). The calculation results show that Ti dopant acts as an effective n-type dopant and makes the material more conductive. Besides, the defect formation energies of interstitial O and interstitial Ga are low under specific conditions, indicating that TiGa2O3Oi and TiGa2O3Gai are relatively stable. Interstitial O atom would compensate with Ti dopant and reduce the n-type conductivity of material, while interstitial Ga can enhance the n-type conduction of Ti-doped beta-Ga2O3. After Ti-doping, the intrinsic absorption edge shows a slight red-shift compared with intrinsic beta-Ga2O3. In addition, the optical absorption edge of defective structures (except TiGa2O3Gai) are red-shifted relative to Ti-doped beta-Ga2O3.