<trans-title>First-principles Study on the Photocatalytic Hydrogen Production of a Novel Two-dimensional Zr<sub>2</sub>CO<sub>2</sub>/InS Heterostructure</trans-title>

Yupeng ZHAO; Yong HE; Min ZHANG; Junjie SHI

doi:10.15541/jim20190521

Journal of Inorganic Materials, Volume. 35, Issue 9, 993(2020)

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

Yupeng ZHAO¹, Yong HE¹, Min ZHANG^1、*, and Junjie SHI²

Author Affiliations

¹College of Physics and Electionic Information, Inner Mongolia Normal University, Hohhot 010022, China

²School of Physics, Peking University, Beijing 100871, China

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Figures & Tables(6)

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

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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)

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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)

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

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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 (E_g) of two-dimensional Zr₂CO₂and InS, as well as their corresponding values reported in literatures

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Table 1. Lattice constants (a, b) and band gaps (E_g) of two-dimensional Zr₂CO₂and 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]

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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

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Paper Information

Category: RESEARCH PAPER

Received: Oct. 12, 2019

Accepted: --

Published Online: Mar. 3, 2021

The Author Email: ZHANG Min (zhangm@imnu.edu.cn)

DOI:10.15541/jim20190521

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

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

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

Table 1. Lattice constants (a, b) and band gaps (E_g) of two-dimensional Zr₂CO₂and InS, as well as their corresponding values reported in literatures

Table 1. Lattice constants (a, b) and band gaps (E_g) of two-dimensional Zr₂CO₂and InS, as well as their corresponding values reported in literatures