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DEPING XIONG1,* , MIAO HE1, WEI ZHANG1, WEIREN ZHAO1, QU WANG1, ZUYONG FENG1
- School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou, 510006, China
The electronic and optical properties of B-doped ZnO were studied by ab initio calculation. The calculated formation energies reveal that the structure (labeled as Bs(Zn)) of boron atom substituting zinc atom forms easily compared to the other B-doped ZnO structures, and the preparation of high boron concentration in B-doped ZnO is difficult. For Bs(Zn) structure with different boron concentration, the Fermi energy is located in the conduction band, indicating a typical n-type semiconductor material, the band-gap decreases with boron concentration increasing. In the range of 400nm-1200nm, the transmittance spectra shows the transmittance of ZnO is larger than 90%, the transmittance decreases with the incorporation of boron (6.25at.%-18.75at.%), at wavelength shorter than 300nm, the transmittance of B-doped ZnO is higher than that of ZnO..
Ab initio calculation, Electronic structure, Optical properties, B-doped ZnO.
Submitted at: May 7, 2018
Accepted at: Feb. 12, 2019
DEPING XIONG, MIAO HE, WEI ZHANG, WEIREN ZHAO, QU WANG, ZUYONG FENG, Ab initio study on the electronic and optical properties of B-doped ZnO, Journal of Optoelectronics and Advanced Materials Vol. 21, Iss. 1-2, pp. 129-135 (2019)
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