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物理学报  2008 

First-principles study of electronic structure for Cd-doped wurtzite ZnO
Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

Keywords: density functional theory,electronic structures,Cd-doped ZnO
密度泛函理论,
,电子结构,,Cd掺杂ZnO

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Abstract:

Using the density-functional theory (DFT) combined with the projector augumented wave (PAW) method, we have investigated the electronic structure of Cd-doped wurtzite ZnO. Analysis of the band structures, density of states (DOS) and partial density of states (PDOS) of CdxZn1-xO shows that the valence band maximum (VBM) is determined by O-2p states and the conduction band minimum (CBM) is occupied by the hybrid Cd-5s and Zn-4s orbital. The energy of CBM decreases and the energy of VBM increases with increasing Cd-doped concentrations. Both effects lead to narrowing of the band gap. Furthermore, it was found that Cd-doped can cause tensile strain in the crystal structure, which also reduces the band gap.

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