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Title DFT Study of Intrinsic and Induced p-type Conductivity of ZnO Material
Authors Marcillo, F.
Villamagua, L.
Stashans, A.
Keywords Density functional theory
Electrical conductivity
n-type
p-type
ZnO material
Nitrogen doping
Zinc vacancy
Type Article
Date of Issue 2017
URI http://essuir.sumdu.edu.ua/handle/123456789/65786
Publisher Sumy State University
License
Citation Marcillo, F. DFT Study of Intrinsic and Induced p-type Conductivity of ZnO Material [Текст] / F. Marcillo, L. Villamagua, A. Stashans // Журнал нано- та електронної фізики. - 2017. - Т.9, № 1. - 01024. - DOI: 10.21272/jnep.9(1).01024.
Abstract Density functional theory and generalized gradient approximation including a Hubbard-like term was used in the present work to analyse p-type electrical conductivity as well as the switch of n-type → p-type conductivity in the ZnO materials. Results on atomic shifts indicate significance of Coulomb electrostatic interaction in finding the equilibrium state of the system. It is shown that the p-type electrical conductivity could be obtained by the N impurity doping into the n-type ZnO samples and also by considering zinc vacancy defect in otherwise pure ZnO crystal. Computed concentrations of free-carriers for different samples are compared to the available experimental data.
Appears in Collections: Журнал нано- та електронної фізики (Journal of nano- and electronic physics)

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