Paper
15 October 2012 First-principles calculations for electronic structures of carbon-doped ZnO
Qixin Wan, Weihua Liu, Zhihua Xiong, Dongmei Li, Bilin Shao
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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 (CO), the substitutional Zn site (CZn) or in the interstitial site (Ci) respectively. The calculated conclusions show that the CZn and Ci behave as donor. However, CO results in acceptor. It is illuminated that CO is helpful to achieve p-type ZnO.
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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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KEYWORDS
Zinc oxide

Zinc

Carbon

Chemical species

Oxygen

Chemical elements

Carbon monoxide

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