Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe2/PtS2 Heterostructure: A First-Principles Simulation

Ren, Kai; Zhu, Zhengyang; Wang, Ke; Huo, Wenyi; Cui, Zhen

doi:10.3390/cryst12030425

Open AccessArticle

Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe₂/PtS₂ Heterostructure: A First-Principles Simulation

by

Kai Ren

^1,*,†

,

Zhengyang Zhu

^2,†,

Ke Wang

³,

Wenyi Huo

¹ and

Zhen Cui

⁴

¹

School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 211189, China

²

School of Mechanical Engineering, Wanjiang University of Technology, Maanshan 243031, China

³

School of Automation, Xi’an University of Posts and Telecommunications, Xi’an 710121, China

⁴

School of Automation and Information Engineering, Xi’an University of Technology, Xi’an 710048, China

^*

Author to whom correspondence should be addressed.

^†

These authors contributed equally to this work.

Crystals 2022, 12(3), 425; https://doi.org/10.3390/cryst12030425

Submission received: 28 February 2022 / Revised: 12 March 2022 / Accepted: 17 March 2022 / Published: 18 March 2022

(This article belongs to the Special Issue Semiconductor Photocatalysts)

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Abstract

Recently, a two-dimensional (2D) heterostructure has been widely investigated as a photocatalyst to decompose water using the extraordinary type-II band structure. In this work, the MoTe₂/PtS₂ van der Waals heterostructure (vdWH) is constructed with different stacking structures. Based on density functional calculations, the stacking-dependent electronic characteristic is explored, so that the MoTe₂/PtS₂ vdWH possesses type-I and type-II band structures for the light-emitting device and photocatalyst, respectively, with decent stacking configurations. The band alignment of the MoTe₂/PtS₂ vdWH is also addressed to obtain suitable band edge positions for water-splitting at pH 0. Furthermore, the potential drop is investigated, resulting from charge transfer between the MoTe₂ and PtS₂, which is another critical promotion to prevent the recombination of the photogenerated charges. Additionally, the MoTe₂/PtS₂ vdWH also demonstrates a novel and excellent optical absorption capacity in the visible wavelength range. Our work suggests a theoretical guide to designing and tuning the 2D heterostructure using photocatalytic and photovoltaic devices.

Keywords: MoTe₂/PtS₂; heterostructure; stacking-dependent; photocatalyst

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MDPI and ACS Style

Ren, K.; Zhu, Z.; Wang, K.; Huo, W.; Cui, Z. Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe₂/PtS₂ Heterostructure: A First-Principles Simulation. Crystals 2022, 12, 425. https://doi.org/10.3390/cryst12030425

AMA Style

Ren K, Zhu Z, Wang K, Huo W, Cui Z. Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe₂/PtS₂ Heterostructure: A First-Principles Simulation. Crystals. 2022; 12(3):425. https://doi.org/10.3390/cryst12030425

Chicago/Turabian Style

Ren, Kai, Zhengyang Zhu, Ke Wang, Wenyi Huo, and Zhen Cui. 2022. "Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe₂/PtS₂ Heterostructure: A First-Principles Simulation" Crystals 12, no. 3: 425. https://doi.org/10.3390/cryst12030425

APA Style

Ren, K., Zhu, Z., Wang, K., Huo, W., & Cui, Z. (2022). Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe₂/PtS₂ Heterostructure: A First-Principles Simulation. Crystals, 12(3), 425. https://doi.org/10.3390/cryst12030425

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

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Stacking-Mediated Type-I/Type-II Transition in Two-Dimensional MoTe₂/PtS₂ Heterostructure: A First-Principles Simulation

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