Cl-doping of CdTe. Selfcompensation and Selfpurification From First Principles.
(English)In: Physical Review BArticle in journal (Other academic) Submitted
The coexistence of Cl substitutional defects and Cd vacancies in CdTe was studied from first principles utilizing the HSE06 hybrid functional. We find the Cl and Cd vacancy to bind and form an acceptor complex explaining the well known effect of selfcompensation. Moreover, we find the acceptor complex to be stable almost within the entire range of possible Fermi energies. The defect level of the (-1) charged Cd vacancy disappears when forming a complex with Cl thus explaining the so called selfpurification.
CdTe, Cl-doping, Cl-Cd vacancy complex, A-center
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-244957OAI: oai:DiVA.org:uu-244957DiVA: diva2:790135