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Issue 10, 2020
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Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials

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Abstract

The present work systematically investigates the structural, electronic, and optical properties of a MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS2 and Si2BN heterostructures are computed in detail. We observed that the positions of the valence and conduction band edges of MoS2 and Si2BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra. Furthermore, the charge density difference profile and Bader charge analysis indicated that the internal electric field would facilitate the separation of electron–hole (e/h+) pairs at the MoS2/Si2BN interface and restrain the carrier recombination. This work provides an insightful understanding about the physical mechanism for the better photocatalytic performance of this new material system and offers adequate instructions for fabricating superior Si2BN-based heterostructure photocatalysts.

Graphical abstract: Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials

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Supplementary files

Article information


Submitted
03 Mar 2020
Accepted
21 Apr 2020
First published
22 Apr 2020

This article is Open Access

Catal. Sci. Technol., 2020,10, 3279-3289
Article type
Paper

Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials

D. Singh, P. K. Panda, N. Khossossi, Y. K. Mishra, A. Ainane and R. Ahuja, Catal. Sci. Technol., 2020, 10, 3279
DOI: 10.1039/D0CY00420K

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