DFT Study of Intrinsic and Induced p-type Conductivity of ZnO Material

Authors F. Marcillo1,2, L. Villamagua1,3, A. Stashans1
Affiliations

1 Grupo de Fisicoquímica de Materiales, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador

2 Titulación de Ingeniería Química, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador

3 Departamento de Química y Ciencias Exactas, Sección Fisicoquímica y Matemáticas, Universidad Técnica Particular de Loja, Apartado 11-01-608, Loja, Ecuador

Е-mail [email protected], [email protected]
Issue Volume 9, Year 2017, Number 1
Dates Received 11 October 2016; revised manuscript received 19 October 2016; published online 20 February 2017
Citation F. Marcillo, L. Villamagua, A. Stashans, J. Nano- Electron. Phys. 9 No 1, 01024 (2017)
DOI 10.21272/jnep.9(1).01024
PACS Number(s) 72.S –, 61.72.U –, 71.15.Mb
Keywords Density functional theory (5) , Electrical conductivity (10) , n-type (4) , p-type (3) , ZnO material, Nitrogen doping (2) , Zinc vacancy.
Annotation 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.

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