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2015 ; 5
(ä): 14509
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Small hole polaron in CdTe: Cd-vacancy revisited
#MMPMID26411338
Shepidchenko A
; Sanyal B
; Klintenberg M
; Mirbt S
Sci Rep
2015[Sep]; 5
(ä): 14509
PMID26411338
show ga
The characteristics of electronic states of Cd-vacancies in CdTe, an important
semiconductor for various technological applications, are under debate both from
theoretical and experimental points of view. Experimentally, the Cd-vacancy in
its negative charge state is found to have C3v symmetry and a (-1/-2) transition
level at 0.4 eV. Our first principles density functional calculations with hybrid
functionals confirm for the first time these experimental findings. Additionally,
we find that the C3v symmetry and the position of the (-1/-2) transition level
are caused by the formation of a hole polaron localised at an anionic site around
the vacancy.