First-principles Study on the Photocatalytic Hydrogen Production of a Novel Two-dimensional Zr2CO2/InS Heterostructure

doi:10.15541/jim20190521

Abstract

Abstract:

Electronic structure and photocatalytic performance of 2D novel Zr₂CO₂/InS heterostructure was systematically investigated using first principle calculations. The calculated results demonstrate that the Zr₂CO₂/InS heterostructure is a direct bandgap semiconductor with a lattice mismatch less than 3% and a formation energy of -0.49 eV, indicating a stable structure. Band gap of the Zr₂CO₂/InS heterostructure is 1.96 eV, which should have a wide visible light absorption range, and the absorption coefficient is up to 10⁵ cm^-1. The heterostructure has a typical type-II band alignment, and its valence band and conduction band offsets are 1.24 and 0.17 eV, respectively, demonstrating the transfer of photo-generated electrons from Zr₂CO₂ layer to InS layer and vice versa for holes, which indicates that the electrons and holes can be separated effectively in space. In addition, InS is an indirect band gap semiconductor material, which can further reduce the recombination of electrons and holes. Therefore, the novel Zr₂CO₂/InS heterostructure is a potential visible-light photocatalyst.

Key words: Zr₂CO₂/InS heterostructure, electronic structure, photocatalytic performance, first principles calculations

CLC Number:

O471.5

ZHAO Yupeng,HE Yong,ZHANG Min,SHI Junjie. First-principles Study on the Photocatalytic Hydrogen Production of a Novel Two-dimensional Zr₂CO₂/InS Heterostructure[J]. Journal of Inorganic Materials, 2020, 35(9): 993-998.

Figures/Tables 6

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

		a/nm	b/nm	E_g/eV (GGA)	E_g/eV (GGA-1/2)	E_g/eV (GW)
Zr₂CO₂	This study	0.331	0.331	1.02	2.13
Zr₂CO₂	Previous study	0.331^[18]	0.331^[18]	0.97^[18]		2.13^[15]
InS	This study	0.391	0.391	1.74	3.20
InS	Previous study	0.394^[7]	0.394^[7]	1.74^[7]		3.20^[7]

Fig. 1 Top views of 2D (a)Zr2CO2 and (b)InS and side view of (c)Zr2CO2/InS heterostructure

Fig. 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)

Fig. 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) Red curve showing the plane-averaged charge density difference plot; The vdW Gap stands for van der Waals gap

Fig. 4 Optical absorption coefficient of monolayer InS, Zr2CO2 and Zr2CO2/InS heterostructure

Fig. 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) VBO: Valence Band Offset, CBO: Conduction Band offset. The dotted lines represent the standard water redox potential

References 33

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First-principles Study on the Photocatalytic Hydrogen Production of a Novel Two-dimensional Zr₂CO₂/InS Heterostructure

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