First-Principles Study on Transition-Metal Dichalcogenide/BSe van der Waals Heterostructures : A Promising Water-Splitting Photocatalyst

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Zhengming Sun
  • Minglei Sun

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)22742-22751
Journal / PublicationJournal of Physical Chemistry C
Volume123
Issue number37
Online published30 Aug 2019
Publication statusPublished - 19 Sep 2019

Abstract

Recent investigations have revealed that some transition-metal dichalcogenides (TMDs), such as MoS2 and WS2, are excellent candidates for high-efficiency photocatalysts for water splitting. However, the high recombination rate of photogenerated carriers greatly hinders their practical application. A promising solution involves developing novel TMDs-based van der Waals (vdW) heterostructures with type-II band alignment. In this study, we used first-principles calculations to design two new heterostructures - MoS2/BSe and WS2/BSe - as potential photocatalysts and investigated their structures, stabilities, and electronic and optical properties. We found that both MoS2/BSe and WS2/BSe vdW heterostructures are stable and possess inherent type-II band alignment, which significantly suppresses the recombination of photogenerated carriers. Furthermore, their band edges straddle the redox potential of water, making them suitable for use as photocatalysts in water splitting. They also possess significant built-in electric fields, relatively high carrier mobilities, and excellent abilities to absorb sunlight. Our theoretical findings should shed light on the design of novel TMD-based photocatalysts for water splitting and provide useful guidelines for future experiments.

Citation Format(s)

First-Principles Study on Transition-Metal Dichalcogenide/BSe van der Waals Heterostructures : A Promising Water-Splitting Photocatalyst. / Luo, Yi; Ren, Kai; Wang, Sake; Chou, Jyh-Pin; Yu, Jin; Sun, Zhengming; Sun, Minglei.

In: Journal of Physical Chemistry C, Vol. 123, No. 37, 19.09.2019, p. 22742-22751.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review