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- W2384430464 abstract "The doping mechanism of ZnO∶Sb was investigated through the calculation of the geometric structures,band structures and density of states of wurtzite ZnO and three types of Sb doped ZnO models(SbO,SbZn and SbZn-2VZn) by the first-principles density functional theory.The calculated results show that Sb doping could give rise to the expansion of ZnO lattice to some extent,and SbZn-2VZn complex model has the least expansion and the shortest bond length,indicated that this structure had the highest chemical stability.Based on the analysis of energy band and the density of states,it is learnt that it is irrational for SbO and SbZn models,while the presence of VZn in SbZn-2VZn complex defects can introduce nonlocal hole carriers in valence band.The quantitative calculations also confirm that SbZn-2VZn complex can hold the most electrons.This can explain why the electrical conductivity of ZnO crystal can be improved.According to the calculated results of formation energy,it is known that SbZn-2VZn complex has the lowest formation energy under O-rich condition.It suggests that O-rich condition is more beneficial for the p-type doping ZnO." @default.
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- W2384430464 date "2012-01-01" @default.
- W2384430464 modified "2023-09-24" @default.
- W2384430464 title "First-principle Study on the Doping Mechanism of ZnO:Sb" @default.
- W2384430464 hasPublicationYear "2012" @default.
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