Computer simulation and analysis of atomistic and electron properties of defect ZnO structures

As it is well known, a zinc oxide is a unique compound, which is widely used in radio electronics, especially, for photoelectric multiplier manufacture. The ZnO conductivity is provided by presence of defects, which are generally divided into two main groups: native and doped defects. However, the detailed mechanism of electricity flow in the ZnO compounds remains unclear. The process of charge transfer is complex and multifactorial; so, it seems promising to use methods of computer simulation for the structure and electricity characteristics of the ZnO point defects structure. The aim of this work is investigation of the ZnO structure by ab initio and atomistic simulation methods for understanding the conductivity details. Ab initio quantum simulation method is based on a discrete variation and spatial integration algorithms for electronic charge calculation. The ZnO defect structure parameters and the numerical characteristics of ZnO point defects structure are researched by atomistic simulation based on an analytical bond-order formalism implemented in GULP software package for lattice dynamics analytical and numerical computations. The obtained numerical parameters give an opportunity for further reconstruction of the ZnO electronic conductivity.As it is well known, a zinc oxide is a unique compound, which is widely used in radio electronics, especially, for photoelectric multiplier manufacture. The ZnO conductivity is provided by presence of defects, which are generally divided into two main groups: native and doped defects. However, the detailed mechanism of electricity flow in the ZnO compounds remains unclear. The process of charge transfer is complex and multifactorial; so, it seems promising to use methods of computer simulation for the structure and electricity characteristics of the ZnO point defects structure. The aim of this work is investigation of the ZnO structure by ab initio and atomistic simulation methods for understanding the conductivity details. Ab initio quantum simulation method is based on a discrete variation and spatial integration algorithms for electronic charge calculation. The ZnO defect structure parameters and the numerical characteristics of ZnO point defects structure are researched by atomistic simulation based o...