Small hole polaron in CdTe: Cd-vacancy revisited.
作者： A. Shepidchenko , B. Sanyal , M. Klintenberg , S. Mirbt
DOI: 10.1038/SREP14509
关键词: Hybrid functional 、 Cadmium telluride photovoltaics 、 Vacancy defect 、 Small hole 、 Semiconductor 、 Condensed matter physics 、 Electronic states 、 Symmetry (physics) 、 Polaron 、 Physics
摘要: The characteristics of electronic states Cd-vacancies in CdTe, an important semiconductor for various technological applications, are under debate both from theoretical and experimental points view. Experimentally, the Cd-vacancy its negative charge state is found to have C3v symmetry a (-1/-2) transition level at 0.4 eV. Our first principles density functional calculations with hybrid functionals confirm time these findings. Additionally, we find that position caused by formation hole polaron localised anionic site around vacancy.
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