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Ab initio study of oxygen vacancy effects on electronic and optical properties of NiO

Published online by Cambridge University Press:  24 May 2016

John Petersen ,
Fidele Twagirayezu ,
Pablo D. Borges ,
Luisa Scolfaro  and
Wilhelmus Geerts
John Petersen
Affiliation:
Department of Physics, Texas State University, San Marcos, TX 78666, U.S.A.
Fidele Twagirayezu
Affiliation:
Department of Physics, Texas State University, San Marcos, TX 78666, U.S.A.
Pablo D. Borges
Affiliation:
Instituto de Ciências Exatas e Tec., Universidade Federal de Viçosa, 38810-000 Rio Paranaíba, MG, Brazil.
Luisa Scolfaro*
Affiliation:
Department of Physics, Texas State University, San Marcos, TX 78666, U.S.A.
Wilhelmus Geerts
Affiliation:
Department of Physics, Texas State University, San Marcos, TX 78666, U.S.A.
*
*(Email: [email protected])
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Abstract

Density Functional Theory calculations of electronic and optical properties of NiO, with and without O vacancies, are the focus of this work. Two bands, one fully occupied and the other unoccupied, induced by an O vacancy, are found in the gap. These energy levels are identified and analyzed by means of a local density of states (LDOS) calculation, and notable crystal field splitting can be seen. The real and imaginary parts of the dielectric function are calculated, and an additional optical transition can be seen at lower energy, which can be attributed to the O vacancy induced state in the band gap.

Keywords

electronic structureoptical propertiesoxide
Type
Articles
Information
MRS Advances , Volume 1 , Issue 37: Nanotechnology , 2016 , pp. 2617 - 2622
Copyright
Copyright © Materials Research Society 2016 

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References

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