Theoretical investigation of ZnO and its doping clusters |
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Authors: | Chunlei Wang Shuhong Xu Lihua Ye Wei Lei Yiping Cui |
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Institution: | (1) Advanced Photonics Center, School of Electronic Science and Engineering, Southeast University, Nanjing, 210096, China; |
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Abstract: | Four clusters of ZnO, O–Zn–SR (–SR = ligand) and doping ZnO structures (with Cr, Cu, Al atoms) were investigated using density
functional theory at theB3LYP/Lanl2dz level. The characteristics of Zn3O3 and Zn4O4 structures, which are the units of experimental wurtzite and zinc blende structures, were found to be similar to those of
experimental ZnO nanocrystals. Moreover, the calculated Raman and IR spectra of ZnO clusters were almost consistent with experimental
results. Raman spectra were observed to shift to higher frequencies with decreasing numbers of atoms. Both ligands and solvent
make the wavelength of absorption peaks shift to blue. All transitions of absorption peaks for these pure clusters were from
d to p orbitals. Finally, doping clusters and experimental doping nanocrystals were similar in character. The doping of metal
changed the orbital of ZnO nanocrystals. The transitions in doping clusters (Cr–ZnO, Cu–ZnO) are from d to d orbitals, while
Al–ZnO clusters have s–p transitions. |
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