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Citation: SUN Hui-Qing, DING Shao-Feng, WANG Yu-Tian, DENG Bei, FAN Guang-Han. Structural, Energetical and Electronic Properties of CdO and Cd_xZn_1-xO Compounds[J]. Acta Physico-Chimica Sinica, ;2008, 24(07): 1233-1238. doi: 10.3866/PKU.WHXB20080719 shu

Structural, Energetical and Electronic Properties of CdO and Cd_xZn_1-xO Compounds

1.
Institute of Opto-Electronic Materials and Technology, South China Normal University, Guangzhou 510631, P. R. China

Received Date: 21 January 2008
Available Online: 26 May 2008

We have studied the structural, energetical, and electronic properties of CdxZn1 -xO films in wurtzite structure and CdO in rocksalt, zinc blende, and wurtzite structures by the method of total energy plane-wave expansion with first-principles ultrasoft pseudo-potential technology based on the density functional theory (DFT). Stabilities of CdO in different structures were analyzed and it was concluded that rocksalt and wurtzite structures of CdO almost had the same stability, but the zinc blende structure was not so stable. From the simulation of CdxZn1-xO films, we obtained the equilibrium lattice constants, the formation energies, and the band gap energy bowing parameter. The results of formation energies revealed that the CdxZn1-xOfilms were unstable at the composition of about x=0.4. Phase segregation between ZnO and CdO might occur at this point.
- CdO; CdxZn1-xO; Wurtzite structure; Electronic band structure; Density functional theory
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

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Structural, Energetical and Electronic Properties of CdO and CdxZn1-xO Compounds

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通讯作者: 陈斌, bchen63@163.com

Structural, Energetical and Electronic Properties of CdO and Cd_xZn_1-xO Compounds