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Acceptor levels in p-type Cu(2)O: rationalizing theory and experiment


Reference:

Scanlon, D. O., Morgan, B. J., Watson, G. W. and Walsh, A., 2009. Acceptor levels in p-type Cu(2)O: rationalizing theory and experiment. Physical Review Letters, 103 (9), 096405.

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Official URL:

http://dx.doi.org/10.1103/PhysRevLett.103.096405

Abstract

Understanding conduction in Cu(2)O is vital to the optimization of Cu-based p-type transparent conducting oxides. Using a screened hybrid-density-functional approach we have investigated the formation of p-type defects in Cu(2)O giving rise to single-particle levels that are deep in the band gap, consistent with experimentally observed activated, polaronic conduction. Our calculated transition levels for simple and split copper vacancies explain the source of the two distinct hole states seen in DLTS experiments. The necessity of techniques that go beyond the present generalized-gradient- and local-density-approximation techniques for accurately describing p-type defects in Cu(I)-based oxides is discussed.

Details

Item Type Articles
CreatorsScanlon, D. O., Morgan, B. J., Watson, G. W. and Walsh, A.
DOI10.1103/PhysRevLett.103.096405
Uncontrolled Keywordscuprous-oxide, oxygen vacancies, doped cu2o, transport, single-crystal, thin-films, copper oxides, defect, electrical-conductivity, mechanisms, ab-initio
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code23992

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