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The Electronic Structure and Optical Properties of Two‐Dimensional BiOX–YO 3 (X = Cl, Br, and I; Y = Mo, W) Heterostructures
Author(s) -
Tang ZhenKun,
Luo LinTao,
Deng XiaoHui,
Zhang DengYu,
Chen Mingyang
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900185
Subject(s) - heterojunction , materials science , semiconductor , bismuth , optoelectronics , electronic band structure , effective mass (spring–mass system) , valence (chemistry) , absorption (acoustics) , electronic structure , condensed matter physics , chemistry , computational chemistry , physics , metallurgy , organic chemistry , quantum mechanics , composite material
Semiconductor photocatalysts have received a lot of attention because of their wide range of applications in solving energy and environmental problems. In this work, the electronic structure and optical properties of two‐dimensional (2D) heterostructures of bismuth oxyhalides (BiOX, X = Cl, Br, I) and transition‐metal oxides (YO 3 , Y = Mo, W) are studied by density functional theory. The results reveal that the 2D BiOX–YO 3 heterostructures are semiconductors with band gaps of 0–1.41 eV. Electronic structure analyses indicate that the valence band maximum (VBM) and conduction band minimum (CBM) of BiOX–YO 3 are spatially separated and reside in the BiOX and YO 3 layers, respectively. The electron effective masses of BiOI–YO 3 (Y = Mo, W) heterostructures, especially BiOI–WO 3 , are significantly lower than those of BiOI and YO 3 . BiOI–YO 3 (Y = Mo, W) heterostructures exhibit a good absorption in the visible light region. The enhanced optoelectronic properties of BiOI–YO 3 are found to be related to the comparably large lattice mismatches between BiOI and YO 3 . The ultra‐low electron effective mass and good visible absorption of the BiOI–WO 3 heterostructure make it a promising candidate for the high‐efficient photocatalyts for water‐splitting.