Application of the bounds-analysis approach to arsenic and gallium antisite defects in gallium arsenide

Article

关键词: 1ST-PRINCIPLES CALCULATIONS;    ELECTRON-GAS;    TOTAL-ENERGY;    GAAS;    STATE;    EL2;    EXPLANATION;    ACCEPTOR;    SILICON;    POINTS;   

DOI  :  10.1103/PhysRevB.91.014110

来源: SCIE

【 摘 要 】

A recently developed bounds-analysis approach has been used to interpret density-functional-theory (DFT) results for the As and Ga antisites in GaAs. The bounds analysis and subsequent processing of DFT results for the As antisite yielded levels-defined as the Fermi levels at which the defect charge state changes-in very good agreement with measurements, including the -1/0 level which is within 0.1 eV of the conduction-band edge. Good agreement was also obtained for the activation energies to transform the As-Ga from its metastable state to its stable state. For the Ga antisite, the bounds analysis revealed that the -1 and 0 charge states are hole states weakly bound to a localized -2 charge state. The calculated levels are in good agreement with measurements.

【 授权许可】

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