The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations
Zhang Fang-Ying(张芳英)a), YOU Jian-Qiang(游建强)a) Zeng Zhi(曾雉)b)†, and Zhong Guo-Hua(钟国华)b)
a Surface Physics Laboratory (National Key) and Physics Department, Fudan University, Shanghai 200433, China; b Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China
Abstract The electronic structures and optical properties of B3 ZnO series of Zn$_{4}$$X_{4-y}M_{y}$($X=$O, S, Se or Te; $M=N$, Sb, Cl or I; $y=0$ or 1) are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-$X$ p orbital interactions play an important role in the p-type doping tendency in zinc-based II-VI semiconductors. In Zn$X$, with increasing atomic number of $X$, Zn d-$X$ p orbital interactions decrease and Zn s-$X$ p orbital interactions increase. Additionally, substituting group-V elements for $X$ will reduce the Zn d-$X$ p orbital interactions while substituting group-VII elements for $X$ will increase the Zn d-$X$ p orbital interactions. The results also show that group-V-doped Zn$X$ and group-VII-doped Zn$X$ exhibit different optical behaviours due to their different orbital interaction effects.
Fund: Project supported by the National Natural Science
Foundation of China (Grant No~10625416).
Cite this article:
Zhang Fang-Ying(张芳英), YOU Jian-Qiang(游建强) Zeng Zhi(曾雉), and Zhong Guo-Hua(钟国华) The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations 2007 Chinese Physics 16 3815
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