Analysis of electrical and magnetic properties of zinc oxide: A quantum mechanical study

Abstract

Density functional theory (DFT) and generalized gradient approximation (GGA) have been employed to study origins of the intrinsic [Formula: see text]-type electrical conductivity in the zinc oxide. Hubbard-like term has been introduced to provide a better description for the Zn 3[Formula: see text] electrons. Two intrinsic point defects, namely oxygen vacancy and hydrogen impurity, were taken into consideration. Results on conductivity are analyzed using density of states patterns for different configurations of defects. Microstructure and local magnetic moments are studied as well. The obtained results clearly indicate that oxygen vacancy does not and cannot be responsible for the intrinsic [Formula: see text]-type electrical conductivity whereas inserted hydrogen atoms tend to lose its only valence electron, which in turn becomes a free electron contributing towards the [Formula: see text]-type conductivity.