A density-functional study of oxygen impurity complexes in CdTe

Wei Cheng, Lei Liu, Peter Y. Yu, Zhixun Ma, Samuel S. Mao

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations

Abstract

Using a first-principle density functional theory we have calculated the electronic and vibrational structures of two families of oxygen impurities in CdTe: an oxygen atom substituting for Te and an oxygen molecule (O 2) located inside a Cd vacancy. The stretching mode frequency of the latter was found to be 1112.5cm -1 and is infra-red (IR) active. We suggest that this mode is responsible for the experimentally observed 1104cm -1 IR absorption peak which has been attributed to a substitutional oxygen plus a neighboring Cd vacancy complex. The band structure calculation suggests that the V Cd-O 2 complex behaves like a deep acceptor in CdTe.

Original languageBritish English
Title of host publicationPhysics of Semiconductors - 30th International Conference on the Physics of Semiconductors, ICPS-30
Pages85-86
Number of pages2
DOIs
StatePublished - 2011
Event30th International Conference on the Physics of Semiconductors, ICPS-30 - Seoul, Korea, Republic of
Duration: 25 Jul 201030 Jul 2010

Publication series

NameAIP Conference Proceedings
Volume1399
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference30th International Conference on the Physics of Semiconductors, ICPS-30
Country/TerritoryKorea, Republic of
CitySeoul
Period25/07/1030/07/10

Keywords

  • CdTe
  • defect complexes
  • localized vibration modes
  • Oxygen

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