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

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.