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

Автор(ы) F. Marcillo1,2, L. Villamagua1,3, A. Stashans1
Принадлежность

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 fpmarcillo@utpl.edu.ec, lmvillamagua@utpl.edu.ec
Выпуск Том 9, Год 2017, Номер 1
Даты Получено 11.10.2016, в отредактированной форме – 19.10.2016, опубликовано online – 20.02.2017
Ссылка 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
Ключевые слова Density functional theory (5) , Electrical conductivity (10) , n-type (3) , p-type (2) , ZnO material, Nitrogen doping (2) , Zinc vacancy.
Аннотация 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.

Список литературы