Computer Simulation Of Material Computation On ZnO Based On The First Principle

This paper expounded how to perform a complete process of material design and mathematical analysis. The design aimed at the comparative analysis which surrounded on the characteristic of ZnO, such as its optical properties, electronic structure, doped electronic structure, etc. This paper focused on the analysis and comparison of some material computation software (Materials Studio, VASP, and Materials Explorer), involving the subject of the theory of functions, fields of application, and their advantages and disadvantages, and made selection of Materials Studio as the most applicable material design tool for this paper.The second part of this paper researched on the uniqueness of ZnO and its doping mechanism, and laid a solid theoretical foundation of material simulation analysis in using the material analysis software. This part introduced the preparation method of ZnO, and specific applications in gaseous sensitivity, optical, chemical, and semiconductor performance. Finely analyzed the native point defect of ZnO and discussed the n- and p- type doping. Analyzed the effect of different elements used in the n- or p- doping of ZnO and difficulty in implementation of laboratory preparation. Then predicted some co-doped structures of N and Ga based on the co-doping theory.The material computation involved in this paper using the CASTEP module of Materials Studio software, which provided the generalized gradient approximation algorithm (GGA) based on the density functional theory. Computed the optical property of ZnO based on the first principle of super-soft pseudo-potential method. Affirmed the necessity of the software simulation in the comparison of computation result and experiment data, and found the causation of the computation error. Then using the same methodology to perform the pure ZnO electronic structure computation, and the computation of its doped structure after validated the precision of the software. Constructed several types of co-doped structure of N or Ga in the software through theoretical prediction, and repeated the first principle computation in CASTEP. After the comparison analysis with the result band map and state density map and combined with pure ZnO electronic structure, the best p-type ZnO co-doped structure can be picked out.