半导体β-Ga2O3中本征氧缺陷的转变能级的第一性原理计算

AbstractIn recent years,the determination of Fermi energy levels in semiconductorsunder different conditions and the effect of defects in deep energy levels onluminous efficiency have attracted extensive attention from researchers.Used in thisarticle the method is based on density functional theory of the primary principle ofmethod,using Materials Studio CASTEP module in the 8.0 to build different chargeoxygen vacancy and interstitial oxygen beta Ga203,for different structureoptimization,on the basis of optimized we calculated the formation enthalpy of eachstructure and formation energy,and find the lowest formation enthalpy structure,analyzing the structure of the lattice constant and the change trend of total energysystem,and can form along with the change of Fermi level.The distances betweenthe defect energy level corresponding to the three oxygen vacancies and the valenceband top are VO(I)=3.31eV,VO(ll)=2.70eV and VO(Ill)=3,57 eV,respectively.Theabove distances are all larger than 1,which indicates that all vos are deepdonors.And from the experiment,it is concluded that the oxygen vacancy of tanyi-Ga203 is a deep level defect.The above analysis is of guiding significance to thestudy of the factors affecting the efficiency of semiconductor luminescence in thisexperiment.Keywords:B-Ga203:First principle;formation energy