IA Group And V Group Elements Of Dual Acceptor Co Doping Effects On The Electronic Structure And Optical Properties Of ZnO

ZnO is a wide band gap semiconductor material, widely used in the field of nanomaterial, PN junction materials, chemical additives, transparent P conductive film,transparent electrode, ultraviolet devices. The band gap of ZnO at room temperature for3.37eV, exciton binding energy of60meV, so it has great potential in optoelectronicapplications, which has aroused more attention.In this paper, by using the first principles method, the IA group and V groupelements of dual acceptor co doping on the electronic structure and optical propertiesof ZnO, improvement and optimization of material performance, provides the theorybasis for the development of new optoelectronic materials. The main contents are asfollows:1.Study on the electronic structure and optical properties of Li-N doped ZnO. Theelectronic structure and optical properties of doped ZnO system characteristics beforeand after the change is calculated using the first principles ultrasoft pseudopotentialmethod, the ZnO and Li-N doped ZnO crystal structure, band structure, density ofStates, dielectric function, absorption coefficient calculation. The results showed: Li-Ndoped Zinc Oxide is feasible, Li-N doped ZnO, level generally split, doping ZincOxide into the Fermi level is shallow, and in the-2ev band to-0.5ev dense. Afterdoping the optical properties of the system changed obviously, and the absorption peakheight in the moving direction of high energy, and the emergence of new absorptionpeaks; the imaginary part of dielectric function peaks also have varying degrees ofincrease and decrease, the static dielectric constant ε (0).2. Study on the electronic structure and optical properties of Na-2N dopedZnO.The electronic structure and optical properties of doped ZnO systemcharacteristics, calculated using first principles ultrasoft pseudopotential method, theZnO and Na-2N doped ZnO crystal structure, band structure, density of States,dielectric function, absorption coefficient calculation. Research results show that: theNa-2N doped ZnO is stable, Na-2N doped ZnO splitting, in relatively shallow acceptorlevel at the top of the valence band, formed a relatively shallow acceptor level, bandgap narrowing, the Fermi level moved to the top of the valence band, formed of aconductive properties of P type semiconductor, new absorption peak density of stateformation the shift to higher energy, at the same time; the imaginary part of dielectricfunction peaks, some improving some disappeared, while the static dielectric constant ε (0) will increase by several times, in theory for us to study the electrical high densityand high refractive index materials provide some help.