Hole Polaron Formation in CdTe, CdSe and CdS

• We use a hybrid (HSE06) density functional theory approach to perform a systematic study of Cd vacancies in a Cd chalcogenide (CdTe, CdSe and CdS) host. For all Cd chalcogenides we find the (-1) charged Cd vacancy to be stabilized by a Jahn-Teller effect and the formation of a localized hole polaron. The polaron becomes more stable going from the bottom of the periodic table to the top. We calculate the polaron formation to be accompanied by a metal-semiconductor transition which is not based on electron correlation but on the direct Coulomb interaction. We find the neutral Cd vacancy in the Cd chalcogenids to be stabilized without the involvement of hole polarons. 

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

CdTe

CdSe

CdS

correlation

polaron

Cd vacancy

symmetry

Publikations- och innehållstyp

vet (ämneskategori)

ovr (ämneskategori)