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

Journal article (2020)

Authors

Deobrat Singh Uppsala University
Pritam Kumar Panda Uppsala University
N. Khossossi Moulay Ismail University, Uppsala University
Yogendra Kumar Mishra University of Southern Denmark
Abdelmajid Ainane Uppsala University, Moulay Ismail University
Rajeev Ahuja Uppsala University, KTH Royal Institute of Technology
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Published Date

2020

Language

English

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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 MoS2and Si2BN heterostructures are computed in detail. We observed that the positions of the valence and conduction band edges of MoS2and 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.