铋
带隙
电场
半导体
从头算
材料科学
密度泛函理论
直接和间接带隙
凝聚态物理
宽禁带半导体
从头算量子化学方法
吸收(声学)
电子结构
衰减系数
GW近似
光电子学
化学物理
分子物理学
计算化学
化学
光学
物理
准粒子
分子
有机化学
冶金
超导电性
复合材料
量子力学
作者
M. Barhoumi,Moncef Said
标识
DOI:10.1016/j.mseb.2020.114921
摘要
So far, semiconductors materials have gained huge attention from researchers because of their superior electrocatalytic activity and employment in different areas. The bismuth oxyhalides BiOXs bulks have great electrocatalytic properties and stability. Astonishingly, few of them have synthesized and there is still a lack of theoretical and experimental data on their bandgap energy, which limits the chance of producing new physical properties. Using density functional theory and beyond with GW and GW BSE approaches, we investigate the electronic and optical properties such as absorption coefficient of bismuth oxyhalides BiOXs (where, X = F, Cl, Br, and I). Our results show that the GW bandgap nature of BiOF is direct, whereas the GW bandgaps of BiOCl, BiOBr, and BiOI are indirect, which is a range from 2.33 eV (BiOI) to 4.04 eV (BiOF). Here, we suggest that can be taken the GW bandgap calculations of BiOCl as a reference to the place of experimental values. Under an external electric field, we succeed to reduce easily and quickly the bandgaps energy of our compounds. Besides, we show that under an external electric field a semiconductor can be changed to a metal with a strong field of more than 0.5 V/Å. In this framework, we have shown that this strategy is better than the incorporation method for engineering in order to find material with a bandgap that we want. We found that the dramatic redshift of the peaks at the BSE level as compared to DFT and RPA indicates strong excitonic effects.
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