Quantum chemical calculations of the conductivity of zinc oxide

Abstract

In work «ab initio» calculations of structural and electronic properties of pure zinc oxide (ZnO) and doped with atomic hydrogen (ZnO+H) are presented. It is shown that the quantum-chemical calculations in the approximation of linear combination of atomic orbital’s (LCAO) and using hybrid exchange-correlation functional PBE0 are a reliable tool for the description of the electronic properties of a defective zinc oxide. A comparative analysis of the electronic properties with known experimental data is given. Revealed important factors affecting to change in the electronic properties of the defective ZnO are discussed.