Yupeng ZHAO, Yong HE, Min ZHANG, Junjie SHI. First-principles Study on the Photocatalytic Hydrogen Production of a Novel Two-dimensional Zr2CO2/InS Heterostructure [J]. Journal of Inorganic Materials, 2020, 35(9): 993
- Journal of Inorganic Materials
- Vol. 35, Issue 9, 993 (2020)
1. Top views of 2D (a)Zr2CO2 and (b)InS and side view of (c)Zr2CO2/InS heterostructure
2. (a) Projected band structure and density of states of Zr2CO2/InS heterostructure, and band-decomposed charge of local density distributions of (b) conduction band minimum (CBM) and (c) valence band maximum (VBM) for Zr2CO2/InS heterostructure (ρ =3.7×10-2 e·nm-3)
3. Schematic diagram of the charge density difference of Zr2CO2/InS heterostructure, and the accumulation and depletion of electrons displaying with cyan and purple color isosurfaces, respectively (ρ =1.2×10-1 e·nm-3)
4. Optical absorption coefficient of monolayer InS, Zr2CO2 and Zr2CO2/InS heterostructure
5. In contrast to standard hydrogen electrode (SHE) potential, band gaps and band offset of two-dimensional InS and Zr2CO2 in (a) and Zr2CO2/InS heterostructure in (b)
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Table 1. Lattice constants (a, b) and band gaps (Eg) of two-dimensional Zr2CO2 and InS, as well as their corresponding values reported in literatures
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