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Two-dimensional hexaphosphate BiMP6 (M=Al, Ga, In) with desirable band gaps and ultrahigh carrier mobility for photocatalytic hydrogen evolution
Applied Surface Science ( IF 6.7 ) Pub Date : 2020-07-01 , DOI: 10.1016/j.apsusc.2020.146166
Hong-Yao Liu , Chuan-Lu Yang , Mei-Shan Wang , Xiao-Guang Ma

Abstract Two-dimensional (2D) structures of BiMP6 (M = Al, Ga, In) are predicted and the dynamical, thermal, and energy stabilities are confirmed. The electronic properties, strain engineering, and mobility are investigated by HSE06, while the absorptions are determined with both HSE06 and GW + BSE. The results demonstrate that the band gaps BiMP6 decrease along with the increase of M atomic numbers. Accordingly, the band edges of BiAlP6 and BiGaP6 can cross the redox potential of water to meet the requirements of water-splitting reaction to produce hydrogen. Moreover, the band edges could be changed under strains but still match the condition of water splitting reaction while the biaxial strain is not too large. The absorptions of all the BiMP6 monolayers are obvious in the visible light region and significantly enhanced by strain. In addition, the carrier mobilities of BiMP6 monolayers are ~105 cm2V−1s and close to the highest one of the reported 2D materials in the literature, which are a benefit for the photocatalytic water splitting reaction and photoelectron applications.

中文翻译:

具有理想带隙和超高载流子迁移率的二维六磷酸盐 BiMP6 (M=Al, Ga, In) 用于光催化析氢

摘要 预测了 BiMP6 (M = Al, Ga, In) 的二维 (2D) 结构,并确认了动力学、热和能量稳定性。电子特性、应变工程和迁移率由 HSE06 研究,而吸收由 HSE06 和 GW + BSE 确定。结果表明,带隙BiMP6随着M原子序数的增加而减小。因此,BiAlP6和BiGaP6的带边可以跨越水的氧化还原电位,满足水分解反应制氢的要求。此外,带边缘可以在应变下发生变化,但仍然符合水分解反应的条件,而双轴应变不太大。所有 BiMP6 单分子层的吸收在可见光区域都很明显,并因应变而显着增强。此外,
更新日期:2020-07-01
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