First-principles calculations for electronic structures of carbon-doped ZnO

Qixin Wan; Weihua Liu; Zhihua Xiong; Dongmei Li; Bilin Shao

doi:10.1117/12.975757

15 October 2012 First-principles calculations for electronic structures of carbon-doped ZnO

Qixin Wan, Weihua Liu, Zhihua Xiong, Dongmei Li, Bilin Shao

Proceedings Volume 8419, 6th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Optoelectronic Materials and Devices for Sensing, Imaging, and Solar Energy; 841919 (2012) https://doi.org/10.1117/12.975757
Event: 6th International Symposium on Advanced Optical Manufacturing and Testing Technologies (AOMATT 2012), 2012, Xiamen, China

Abstract

The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the electronic structure of ZnO doped with carbon. It optimized the wurtzite structure of ZnO when carbon was on the substitutional O site (C_O), the substitutional Zn site (C_Zn) or in the interstitial site (C_i) respectively. The calculated conclusions show that the C_Zn and C_i behave as donor. However, C_O results in acceptor. It is illuminated that C_O is helpful to achieve p-type ZnO.

Citation Download Citation

Qixin Wan, Weihua Liu, Zhihua Xiong, Dongmei Li, and Bilin Shao "First-principles calculations for electronic structures of carbon-doped ZnO", Proc. SPIE 8419, 6th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Optoelectronic Materials and Devices for Sensing, Imaging, and Solar Energy, 841919 (15 October 2012); https://doi.org/10.1117/12.975757

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