Manipulating Interfacial Thermal Conduction of 2D Janus Heterostructure via a Thermo‐Mechanical Coupling

Abstract

2D Janus transition metal dichalcogenide (TMD) semiconductor materials have attracted great interest for their potential applications. Because of the increased requirement for thermal management in 2D devices with single‐atom thickness, a fundamental understanding of interfacial thermal conduction (ITC) has emerging significance. In this work, the ITC of in‐plane heterostructures constructed using MoSSe and WSSe is reported. In addition to the interface connected normally by MoSSe and WSSe with the same type of chalcogen atoms are on the same side of left and right sections, inversional interface by rotation of 180° of WSSe is also considered, in which S atoms are on the opposite side of the left and right sections. Interestingly, the ITC in the normally connected heterostructure is found to be almost twice as much as that in the inversely connected heterostructure. The unusually large change in ITC is attributed to the bending curvature and additional discontinuity in the inversely connected heterostructure. Euler–Bernoulli beam model gives further insight into the origin of such interface bending. The findings offer the very first insight into the phonon transport in Janus heterostructures, and benefit thermal management of 2D devices based on Janus monolayers.

Lattice thermal conductivity of Janus MoSSe and WSSe monolayers

“…1(a and b), the bond lengths of Mo–S, Mo–Se, W–S, and W–Se in the Janus MoSSe and WSSe monolayers are 2.41 Å, 2.53 Å, 2.43 Å, and 2.54 Å, respectively, while the thicknesses of the MoSSe and WSSe monolayers are 3.24 Å and 3.23 Å, respectively, which are adopted from previous DFT calculation work. 37 All of them agree well with the reported experimental and DFT calculation results. 4 Then, to establish a linear temperature profile along the x -direction, the simulated systems are divided into 25 slabs where the 1st and 25th are fixed to simulated adiabatic walls, while the remaining 23 slabs are equidistant.…”

Prediction of 2D IV–VI semiconductors: auxetic materials with direct bandgap and strong optical absorption

“…Graphenes are considered as the horizon of two-dimensional (2D) materials, as they inspire intense research activity on 2D layered materials, 1,2 which have fantastic mechanical, [3][4][5] electronic, 6 thermal [7][8][9][10] and magnetic 11 properties. The Dirac cone in graphenes induces ultrafast dynamics for the charge carrier, but their zero bandgap characteristics also impede some applications in field-effect transistors, impelling the further investigation of other 2D semiconductor materials.…”

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

“…Besides, type-I heterostructures also show considerable optical performances as photocatalysts ( Ren et al, 2021c , 2021d ; Zhu et al, 2021 ). Recently, TMD materials are widely studied because of their intriguing electronic ( Shen et al, 2022 ), thermal ( Ren et al, 2022 ), and optical ( Luo et al, 2019 ) properties. The TMD materials also can be prepared by chemical vapor deposition (CVD) growth method ( Wang et al, 2015 ; Tan et al, 2016 ).…”