First-principles analysis of phonon thermal transport properties of two-dimensional WS2/WSe2 heterostructures

doi:10.1088/1674-1056/abd2a6

Abstract The van der Waals (vdW) heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators. Here, by using the first-principles calculations and the phonon Boltzmann transport equation (BTE), we studied the phonon transport properties of WS₂/WSe₂ bilayer heterostructures (WS₂/WSe₂-BHs). The lattice thermal conductivity of the ideal WS₂/WSe₂-BHs crystals at room temperature (RT) was 62.98 W/mK, which was clearly lower than the average lattice thermal conductivity of WS₂ and WSe₂ single layers. Another interesting finding is that the optical branches below 4.73 THz and acoustic branches have powerful coupling, mainly dominating the lattice thermal conductivity. Further, we also noticed that the phonon mean free path (MFP) of the WS₂/WSe₂-BHs (233 nm) was remarkably attenuated by the free-standing monolayer WS₂ (526 nm) and WSe₂ (1720 nm), leading to a small significant size effect of the WS₂/WSe₂-BHs. Our results systematically demonstrate the low optical and acoustic phonon modes-dominated phonon thermal transport in heterostructures and give a few important guidelines for the synthesis of van der Waals heterostructures with excellent phonon transport properties.

Keywords: WS₂/WSe₂ bilayer heterostructures thermal transport first-principles Boltzmann transport equation

Received: 03 August 2020
Revised: 07 December 2020
Accepted manuscript online: 11 December 2020

PACS:	44.10.+i	(Heat conduction)
	63.22.-m	(Phonons or vibrational states in low-dimensional structures and nanoscale materials)
	65.80.-g	(Thermal properties of small particles, nanocrystals, nanotubes, and other related systems)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51720105007, 51806031, 11602149, and GZ1257) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. DUT16RC(3)116 and DUT19RC(3)006). The computing resources from Supercomputer Center of Dalian University of Technology and ScGrid are greatly acknowledged.

Corresponding Authors: ^†Corresponding author. E-mail: zhangxiaoliang@dlut.edu.cn ^‡Corresponding author. E-mail: gaoyufei@dlut.edu.cn ^§Corresponding author. E-mail: gongxiaojing2018@cczu.edu.cn ^¶Corresponding author. E-mail: dwtang@dlut.edu.cn

Cite this article:

Zheng Chang(常征), Kunpeng Yuan(苑昆鹏), Zhehao Sun(孙哲浩), Xiaoliang Zhang(张晓亮), Yufei Gao(高宇飞), Xiaojing Gong(弓晓晶), and Dawei Tang(唐大伟) First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures 2021 Chin. Phys. B 30 034401

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First-principles analysis of phonon thermal transport properties of two-dimensional WS2/WSe2 heterostructures

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First-principles analysis of phonon thermal transport properties of two-dimensional WS₂/WSe₂ heterostructures