First Principle Studies Of P-Type ZnO By Codoping And Adsorption Of SrTiO₃ Surface

The research in this dissertation is mainly based on the Density Functional Theory (DFT for short) in First Principle Calculations. The calculation software is CASTEP Module in Materials Studio.ZnO has been found the immense developing potential in photoelectrical performance, the researches of high quality p-type and n-type ZnO have become the important matters, but it is quite difficult to realize the p-type ZnO. Therefore, the geometric structure, band structure and density of state of pure and N-Ga, 2N-Ga codoped wurtzite ZnO have been investigated. The calculation results show that the codoped structure N-Ga has better stability, carrier concentration is increased in the 2N-Ga codoped configuration where delocalized characters are obvious, and this structure is in more favor of the formation of p-type ZnO.SrTiO₃ is widely used in oxygen sensors, in order to find an effective catalyst to improve the response time, this dissertation mostly researched on adsorbing and escaping energies and response and recovery times in O adsorbing SrTiO₃ (100) surface with Pt, Rh and Pd existed. The results indicate that O easily adsorbs on Sr of the SrTiO₃ (100) surface through the catalysts; Pt has the best catalysis in three catalysts, makes SrTiO3 have the shortest response and recovery times, is favorable to adsorbing and escaping reaction procedures, is the optimal catalyst.