Hole Polaron Formation in CdTe, CdSe and CdS
(English)Manuscript (preprint) (Other academic)
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.
CdTe, CdSe, CdS, correlation, polaron, Cd vacancy, symmetry
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-244962OAI: oai:DiVA.org:uu-244962DiVA: diva2:790260