The effect of Ni/Co-doping on electronic structures and optical properties of cubic Ca2Ge

The electronic structures and optical properties of the intrinsic, Ni-, Co-, and CoNi-doped models of cubic Ca2Ge alloys have been investigated by using the plane wave ultra-soft pseudopotential method based on the density functional theory. The doped metal ions cause lattice distortion (the lattice...

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Published in:Optik (Stuttgart) 2021-10, Vol.243, p.167422, Article 167422
Main Authors: Wang, Ruijie, Tian, Zean, Xiao, Qingquan, Cen, Weifu, Zheng, Quan
Format: Article
Language:English
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Band gap
Ca2Ge
Co/Ni-doped
Optical properties
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description The electronic structures and optical properties of the intrinsic, Ni-, Co-, and CoNi-doped models of cubic Ca2Ge alloys have been investigated by using the plane wave ultra-soft pseudopotential method based on the density functional theory. The doped metal ions cause lattice distortion (the lattice constant decreases slightly) and enhance the built-in electric field. As a result, in the low energy zone, the dielectric constant, the refractive index, and the extinction coefficient increase; with the appearance of impurity bands, the width of the band gap reduces significantly; and the absorption spectrum redshifts, indicating a stronger response in the infrared band, and a higher light utilization efficiency. In addition, the CoNi-doped results in the best enhancement in optical properties in the low energy region.
doi_str_mv 10.1016/j.ijleo.2021.167422
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subjects Band gap
Ca2Ge
Co/Ni-doped
Optical properties
title The effect of Ni/Co-doping on electronic structures and optical properties of cubic Ca2Ge
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