Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Lyons, J. L.; Alkauskas, A.; Janotti, A.; Van de Walle, C. G.

doi:10.1063/1.4995404

Deep donor state of the copper acceptor as a source of green luminescence in ZnO

Journal Article · Mon Jul 24 00:00:00 EDT 2017 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4995404· OSTI ID:1473864

Lyons, J. L. ^[1]; ^[2]; Janotti, A. ^[3]; ^[4]

Naval Research Lab. (NRL), Washington, DC (United States); University of California Santa Barbara
Center for Physical Sciences and Technology, Vilnius (Lithuania)
Univ. of Delaware, Newark, DE (United States)
Univ. of California, Santa Barbara, CA (United States)

Copper impurities have long been linked with green luminescence (GL) in ZnO. Copper is known to introduce an acceptor level close to the conduction band of ZnO, and the GL has conventionally been attributed to transitions involving an excited state which localizes holes on neighboring oxygen atoms. To date, a theoretical description of the optical properties of such deep centers has been difficult to achieve due to the limitations of functionals in the density functional theory. Here, we employ a screened hybrid density functional to calculate the properties of Cu in ZnO. In agreement with the experiment, we find that CuZn features an acceptor level near the conduction band of ZnO. However, we find that CuZn also gives rise to a deep donor level 0.46 eV above the valence band of ZnO; the calculated optical transitions involving this state agree well with the GL observed in ZnO:Cu.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0010689

OSTI ID:: 1473864

Alternate ID(s):: OSTI ID: 1372412

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 4 Vol. 111; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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