文献类型：期刊文献

英文题名：First-principle calculations of electronic and optical properties of Ti-doped β-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, Zhao

机构：[1] College of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, China; [2] School of Information, Guizhou University of Finance and Economics, Guiyang, 550025, China; [3] School of Electrical and Information Engineering, Guizhou Institute of Technology, Guiyang, 550025, China; [4] Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guizhou University, Guiyang, 550025, China; [5] Power Semiconductor Device Reliability Engineering Center of the Ministry of Education, Guizhou University, Guiyang, 550025, China

第一机构：College of Big Data and Information Engineering, Guizhou University, Guiyang, 550025, China

年份：2019

卷号：6

期号：10

外文期刊名：Materials Research Express

收录：EI(收录号：20194007484050);Scopus(收录号：2-s2.0-85072709172)

基金：Zhendong Zhang Zhao Ding Xiang Guo Zijiang Luo Jiemin Wei Chen Yang Yanbin Huang Zhihong Li Zhendong Zhang Zhao Ding Xiang Guo Zijiang Luo Jiemin Wei Chen Yang Yanbin Huang Zhihong Li College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, People’s Republic of China School of Information, Guizhou University of Finance and Economics, Guiyang 550025, People’s Republic of China School of Electrical and Information Engineering, Guizhou Institute of Technology, Guiyang 550025, People’s Republic of China Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guizhou University, Guiyang 550025, People’s Republic of China Power Semiconductor Device Reliability Engineering Center of the Ministry of Education, Guizhou University, Guiyang 550025, People’s Republic of China Zhendong Zhang, Zhao Ding, Xiang Guo, Zijiang Luo, Jiemin Wei, Chen Yang, Yanbin Huang and Zhihong Li 2019-10-01 2019-09-18 15:14:46 cgi/release: Article released bin/incoming: New from .zip National Natural Science Foundation of China https://doi.org/10.13039/501100001809 11664005 61564002 61604046 yes The crystal structures, electronic structures and optical properties of Ti-doped β -Ga 2 O 3 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 β -Ga 2 O 3 include Ti Ga2O3 O i (O interstitial), Ti Ga2O3 Ga i (Ga interstitial), Ti Ga2O3 V O (O vacancy) and Ti Ga2O3 V Ga (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 Ti Ga2O3 O i and Ti Ga2O3 Ga i 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 β -Ga 2 O 3 . After Ti-doping, the intrinsic absorption edge shows a slight red-shift compared with intrinsic β -Ga 2 O 3 . In addition, the optical absorption edge of defective structures (except Ti Ga2O3 Ga i ) are red-shifted relative to Ti-doped β -Ga 2 O 3 . ? 2019 IOP Publishing Ltd [1] Geller S 1960 J. Chem. 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语种：英文

外文关键词：Density functional theory - Electronic structure - Light absorption - Red Shift

摘要：The crystal structures, electronic structures and optical properties of Ti-doped β-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 β-Ga2O3 include TiGa2O3Oi (O interstitial), 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 β-Ga2O3. After Ti-doping, the intrinsic absorption edge shows a slight red-shift compared with intrinsic β-Ga2O3. In addition, the optical absorption edge of defective structures (except TiGa2O3Gai) are red-shifted relative to Ti-doped β-Ga2O3 ? 2019 IOP Publishing Ltd.