The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure

Zhongliang Shen,Ruxing Zheng,Zhaoming Huang,Li Wang,Zijun Zheng,Zhen Cui,Kai Ren

doi:10.3389/fmats.2022.838648

Abstract

Two-dimensional materials have opened up extensive applications for traditional materials. In particular, heterostructures can further create fantastic performances. In this investigation, the lateral heterostructure was constructed using Janus MoSSe and WSSe monolayers with armchair and zigzag interfaces. Performing first-principles calculations and molecular dynamics simulation method, the thermal stability and the semiconductor characteristics with the type-II band structure to separate the photogenerated charges of such Janus MoSSe/WSSe heterostructure are presented, which suggests the potential application of acting as a photocatalyst for water splitting. Importantly, the asymmetric interface of the Janus MoSSe/WSSe heterostructure can result in natural bending, which limits the heat flow transport. Smaller heat flow and the interfacial thermal resistance of the lateral MoSSe/WSSe heterostructure with a zigzag edge interface are mainly due to suppressed acoustic branches. These structural symmetry and interface-dependent properties show the future applications in photovoltaic and thermoelectric devices.

Highlights

Heterostructure, Type-II, Interfacial Thermal Resistance be a semiconductor material with indirect bandgap, high carrier mobility, remarkable optical properties, and the responsivity of the field effect transistor of this material in the visible wavelength range is of 10−1–105A/W (Zhao et al, 2013; Allain and Kis, 2014; Jo et al, 2018)
For the first-principles calculations, the simulations were conducted by the Vienna ab initio simulation package (VASP) based on density functional theory (DFT) (Capelle, 2006)
The structure of the lateral MoSSe/WSSe heterostructure is constructed along two interfaces: armchair and zigzag edge

Summary

Introduction

After graphene was discovered (Geim and Novoselov, 2010), it has frequently demonstrated some novel properties due to its very special monolayer structure (Butler et al, 2013; Kim et al, 2015; Xu et al, 2015; Wei et al, 2016; Gao et al, 2017; Zaminpayma et al, 2017; Zhang et al, 2018; Zhou et al, 2018; Sun and Schwingenschlögl, 2021a), which has attracted tremendous investigations to explore the other excellent characteristics and applications of two-dimensional (2D) materials (Li et al, 2014; Li et al, 2019; Li et al, 2021; Vahedi Fakhrabad et al, 2015; Keyte et al, 2019; Xu et al, 2020; Ren et al, 2021a; Ren et al, 2021b; Sun et al, 2021). It is found that MoSe2 has strong light absorption capacity and photoelectric conversion efficiency (close to 10%) in the range of visible light and has a great application prospect in photovoltaic devices (Ma et al, 2011; Shi et al, 2013; Liu et al, 2016a) All these remarkable performances of the 2D materials present advanced applications in metal-ion batteries (Sun and Schwingenschlögl, 2020; Sun and Schwingenschlögl, 2021b), photocatalyst (Ong, 2017; Ren et al, 2019; Ren et al, 2021c; Sun et al, 2020; Agarwal et al, 2021), photodiode (Ouyang et al, 2021), light emitting devices (Ren et al, 2021d), etc

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