The Realization Of Stability P Type ZnO With Shallow Acceptor By Mg-F-N Codoping

ZnO is a multifunctional compound crystal material, which determines it has broadapplication prospects in the field of optoelectronics, piezoelectric, ferromagnetic, gassensing, photosensitivity, especially as the preferred material for blue/UV light electricalparts. based on the prospects of its application in optoelectronic devices LED and LD. Therealization of ZnO homojunction has attracted much attention.ZnO is similar to most wide band gap semiconductor materials, Unipolar presented inthe p-type or n-type doping. Characteristics of ZnO are extremely difficult to achievep-type characteristics. The main reason is: p-type ZnO acceptor level is always high;acceptor elements has low solid solution in the ZnO; stability of the p-type characteristicscan not be a long time; compensation of intrinsic donor defects. Until now, a stable andefficient p-type ZnO obtained still restricts its application.This article introduce the quantum mechanical basis and the basic theoreticalframework of density functional theory, and the first principles calculation softwareCASTEP based on this theory. Through first principles plane wave pseudopotentialmethod to do the research of p type ZnO, design Mg-F-N co-deped ZnO to achieve aneffective and stable p-type ZnOWith N as an acceptor element, through the introduction of F and Mg increase thesolid solubility of N in the ZnO and reduce acceptor leval of N to achieve a stable andefficient p-type ZnO. by studying band structure and density of states of N Single doped,N-Mg, F-N and F-Mg-N co-doped ZnO to analyze the internal mechanism about theintroduction of F, Mg how to accept N-doped ZnO. Acceptor level of N, defect formationenergy and binding energy between the impurity elements is calculated under the eachsystem. In order to determine the stability of the system, as well as the effectiveness of thep-type dopingThe study found that the use of Mg-F-N codoped ZnO can increase the structuralstability of the system while reducing the acceptor level of N in order to achieve the stableand effective p-type doped.