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A First Principles Study on the Electronic, Optical and Hole Effective Mass Properties of Mg-Doped CuAlO2 and AgAlO2

Published online by Cambridge University Press:  24 July 2018

James Shook ,
Pablo D. Borges  and
Luisa Scolfaro
James Shook
Affiliation:
Department of Physics, Texas State University, 78666 San Marcos, Texas, United States
Pablo D. Borges
Affiliation:
Instituto de Ciências Exatas e Tecnologia, Universidade Federal de Viçosa, 38810-000 MG, Brazil
Luisa Scolfaro*
Affiliation:
Department of Physics, Texas State University, 78666 San Marcos, Texas, United States
*
*(Email: [email protected])
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Abstract

We report first principles spin-polarized density functional theory calculations to study the electronic structure of pure and Magnesium doped (replacing Al) CuAlO2 and AgAlO2 transparent conducting oxides in the hexagonal 2H structural phase. Hole effective masses are obtained from the band structure. Additionally, the complex dielectric function is obtained. A discussion of the effects of Mg-doping on the optical properties and its effectiveness in reducing hole effective masses and increasing conductivity is also presented.

Keywords

transparent conductoroxideoptical propertieselectronic structure
Type
Articles
Information
MRS Advances , Volume 3 , Issue 56: Energy Materials and Technologies , 2018 , pp. 3315 - 3321
Copyright
Copyright © Materials Research Society 2018 

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References

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