A Density-Functional Study of Oxygen Impurity Complexes in CdTe

Cheng, Wei; Liu, Lei; Yu, Peter Y.; Ma, Zhixun; Mao, Samuel S.
December 2011
AIP Conference Proceedings;12/22/2011, Vol. 1399 Issue 1, p85
Academic Journal
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 (O2) located inside a Cd vacancy. The stretching mode frequency of the latter was found to be 1112.5 cm-1 and is infra-red (IR) active. We suggest that this mode is responsible for the experimentally observed 1104 cm-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 VCd-O2 complex behaves like a deep acceptor in CdTe.


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