Nowadays although the study of In-N co-doping effect on the photoelectric function of ZnO is relatively common, all of the In-N co-doped ZnO are of random doping, and the preferential locality doping using the unpolarized structure of ZnO has not been considered so far. Therefore, in this paper, based on the density functional theory using first-principles plane-wave ultrasoft pseudopotential method, the un-doped and the In-N heavily co-doped Zn1-xInxO1-yNy (x= 0.0625, y=0.125) in different orientations have been set up, and band structures and density of states have been calculated respectively. The calculated results show that the In-N atoms along the c-axis orientation has the advantages of high stability over those in the vertical c-axis direction, the band gap is narrower, the effective mass is smaller, the mobility is greater, and the hole concentration is higher, so that the conductivity of ZnO is higher in the In-N heavily co-doped materials. We believe that these results may be helpful to the design and preparation of the conductivity of In-N heavily co-doped ZnO.
Nowadays, in the reports of V-heavy-doped ZnO, when the doping moles of V in the range of 0.03125 to 0.04167, there is a current controversy between the two experimental results, i.e. the conductivity may be increased or decreased as the doping content increases. To solve this contradiction, the undoped and the two different concentrations of heavy-doped V atoms in Zn1-xVxO(x=0.03125, 0.04167) compounds have been set up based on the first-principles plane wave ultra-soft pseudo potential method of density functional theory in this paper, then all three compunds are geometrically optimized, and on this basis the GGA+U method is adopted to calculate the band structures, density of states, and the absorption spectrum. Results reveal that when the doping mole of V is in the range of 0.03125 to 0.04167, the volume doped system of the is increased as the total energy decreases; as the doping mole of V increases, the formation energy is reduced, the doping system is more stable, and the relative electronic concentration decreases, the migration rate and the conductivity are reduced; as the optical band gap is enlarged, the absorption spectrum blue shift is more significant. There are in agreement with the experimental results.
At present, although there is some studies about the theoretical calculation studies of Zn1-xTMxO1-yNy(TM=Al, Ga, In) p-type doped have been reported. But, they are random doping and without considering the asymmetry of ZnO preferred orientation to doping. Therefore, Six different supercell models Zn1-xTMxO1-yNy (TM = Al, Ga, In. x = 0.0625, y = 0.125) which proportion is TM:N = 1:2 and preferred orientation to co-doped have been constructed based on the first-principles plane wave ultra-soft pseudo potential method of density function theory, in this study.Then calculate the geometric optimization, State density distribution and Band structure distribution for all models, respectively. Results indicate that with the condition of heavily doped and preferred orientation to co-doped, in the same kind of preferred orientation co-doping systems, the electrical conductivity of the system which TM-N bond along the c-axis direction is greater than it perpendicular to the c-axis. In the different kinds co-doping ZnO systems which TM-N bond along the c-axis direction, The co-doping systems of In-N bond along the c-axis direction has the strongest conductivity and the lowest ionization energy and the largest Bohr radius. It is more favorable for electrical conductivity of p-type ZnO. This study can be a theoretical guidance for improve the electrical conductivity of which design and preparation TM:N=1:2 ratio preferred orientation co-doping ZnO systems.
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