Impurity-bound small polarons in ZnO: Hybrid density functional calculations

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.80.115217· OSTI ID:968295

Du, Mao-Hua ^[1]; Zhang, Shengbai ^[2]

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1. ORNL
2. National Renewable Energy Laboratory (NREL)

Hybrid density functional calculations are performed to study the electronic and optical properties of substitutional Li and Na in ZnO. Our calculations correctly show hole localizations at neutral Li{sub Zn}{sup 0} and Na{sub Zn}{sup 0}, which lead to the formation of small polarons as observed experimentally. This is in contrast to previous local-density and generalized gradient calculations that showed delocalized holes. The calculated localization energies are, however, still noticeably smaller than the available experimental values. Our analysis of the discrepancies suggests that further improvement of the theory and a refinement of the experimental values are both required.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 968295
• Journal Information: Physical Review B, Vol. 80, Issue 11; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
FUNCTIONALS
OPTICAL PROPERTIES
POLARONS