First-principles exploration of defect-pairs in GaN

作     者：He Li Menglin Huang Shiyou Chen He Li;Menglin Huang;Shiyou Chen

作者机构：Key Laboratory of Polar Materials and Devices(MOE)and Department of ElectronicsEast China Normal UniversityShanghai 200241China Collaborative Innovation Center of Extreme OpticsShanxi UniversityTaiyuan 030006China 

出 版 物：《Journal of Semiconductors》 (半导体学报（英文版）)

年 卷 期：2020年第41卷第3期

页      面：23-31页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 08[工学] 070205[理学-凝聚态物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0702[理学-物理学] 

基　　金：supported by the Science Challenge Project (TZ2018004) National Natural Science Foundation of China (NSFC) under grant Nos. 61722402 and 91833302 National Key Research and Development Program of China (2016YFB0700700) Shanghai Academic/Technology Research Leader (19XD1421300) Fok Ying Tung Education Foundation (161060) the Fundamental Research Funds for the Central Universities 

主　　题：GaN first-principles calculations radiation damage defect-pairs point defects 

摘      要：Using first-principles calculations,we explored all the 21 defect-pairs in GaN and considered 6 configurations with different defect-defect distances for each defect-pair.15 defect-pairs with short defect–defect distances are found to be stable during structural relaxation,so they can exist in the GaN lattice once formed during the irradiation of high-energy particles.9 defect-pairs have formation energies lower than 10 eV in the neutral *** vacancy-pair VN–VN is found to have very low formation energies,as low as 0 eV in p-type and Ga-rich GaN,and act as efficient donors producing two deep donor levels,which can limit the p-type doping and minority carrier lifetime in ***–VN has been overlooked in the previous study of defects in *** of these defect-pairs act as donors and produce a large number of defect levels in the band *** formation energies and concentrations are sensitive to the chemical potentials of Ga and N,so their influences on the electrical and optical properties of Ga-rich and N-rich GaN after irradiation should differ *** results about the defect-pairs provide fundamental data for understanding the radiation damage mechanism in GaN and simulating the defect formation and diffusion behavior under irradiation.