Density-functional-theory results for Ga and As vacancies in GaAs obtained using the Socorro code.

Wright, Alan Francis

关键词: GALLIUM ARSENIDES;    DENSITY FUNCTIONAL METHOD;    CHARGE STATES;    DEFECTS;    ENERGY LEVELS;    METASTABLE STATES;    VACANCIES;    ACTIVATION ENERGY;   

DOI  :  10.2172/993906
RP-ID  :  SAND2009-6178
PID  :  OSTI ID: 993906
Others  :  TRN: US201101%%119

学科分类：材料科学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

The Socorro code has been used to obtain density-functional theory results for the Ga vacancy (V{sub Ga}) and the As vacancy (V{sub As}) in GaAs. Calculations were performed in a nominal 216-atom simulation cell using the local-density approximation for exchange and correlation. The results from these calculations include: (1) the charge states, the atomic configurations of stable and metastable states, (2) energy levels in the gap, and (3) activation energies for migration. Seven charge states were found for the Ga vacancy (-3, -2, -1, 0, +1, +2, +3). The stable structures of the -3, -2, -1, and 0 charge states consist of an empty Ga site with four As neighbors displaying T{sub d} symmetry. The stable structures of the +1, +2, and +3 charge states consist of an As antisite next to an As vacancy; AsGa-V{sub As}. Five charge states were found for the As vacancy (-3, -2, -1, 0, +1). The stable structures of the -1, 0, and +1 charge states consist of an empty As site with four Ga neighbors displaying C{sub 2v} symmetry. The stable structures of the -3 and -2 charge states consist of a Ga antisite next to a Ga vacancy; Ga{sub As}-V{sub Ga}. The energy levels of V{sub Ga} lie below mid-gap while the energy levels of As{sub Ga}-V{sub As} lie above and below mid-gap. All but one of the V{sub As} energy levels lie above mid-gap while the As{sub Ga}-V{sub As} energy level lies below mid-gap. The migration activation energies of the defect states were all found to be larger than 1.35 eV.