First Principles Study Of Transition Metal Doped ZnO

ZnO-based semiconductor material is a new generation of multifunctional semiconductor material.Because it has a lot of strange nature makes ZnO-based semiconductor materials can be widely used in the photovoltaic sector.Theoretical calculation of diluted magnetic semiconductors and predict a variety of materials,the Curie temperature,indicating that the incorporation of transition metal ions in a wide band gap semiconductor ZnO oxide to replace part of the Zn ions,may be prepared dilute magnetic semiconductor material having a room temperature ferromagnetism.As a ZnO-based diluted magnetic semiconductor optics,electromagnetics applications will have a very broad application prospects.Over time,both in the doped ZnO material preparation and theoretical calculations have been very deep,but the mechanism of magnetic material on the origins of scholars gives a lot of theories as related to exchange,magnetism,etc.,there is a Many differences.Worth more in-depth exploration.In this paper,a method based on first-principles density functional theory,with the system is equal to the total energy as a criterion,the structure of the relationship between geometric models of different doped ZnO,especially the relationship between the position of the dopant atoms and the total energy found Co-doped Co atoms in the presence of ZnO hybrid model geometry position and the total energy to certain rules,you can simplify the number of simulation models using this innovation system is equal to the total energy value to study the structure of the model laws of geometry transition metal-doped ZnO,thereby refining out of several different geometries of energy,greatly reducing the number of model simulation,which saves a lot of lengthy computation time for Co-doped ZnO model,C,Mn co-doped ZnO model to study the model of the total energy,electronic structure are analyzed,but also on the stability of the ferromagnetic state structure in-depth analysis.Through this study,the first rule of simulation modeling crystal gives a more scientific and rational modeling.Co-doped ZnO compare models and contain oxygen vacancy defects found in Co-doped ZnO magnetic oxygen vacancy model for Co-doped ZnO materials can have a major impact.Theoretical Analysis of C and Mn and prediction model doped ZnO material having a Curie temperature above room.Theoretical future ZnO-based semiconductor material provides a new calculation methods and ideas.But also for the development of devices and magnetic properties of electron spin expanded a lot of space.