First-Principles Analysis of Structural Stability, Electronic and Phonon Transport Properties of Lateral MoS2-WX2 Heterostructures

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We performed first-principles-based methods to study the structural stability, electronic and phonon transport properties of lateral transition metal dichalcogenides. Specifically, we focused on the interface at the MoS2-WX2 heterostructures, where X = S or Se. The structures underwent pseudo uniaxial strain testing for compression and tension from 0 to 10% at 2% intervals. The electronic and phonon densities of states were calculated at each interval in comparison with the unstrained structure. Computational results provide insight into the effect of uniaxial strain on structure, electronic and phonon transport processes, causing a crucial impact of use of the materials in electronic devices. In addition, combining the calculated force constants with the atomistic Green's function method reveals interfacial thermal transport at the heterostructure and its underlying phonon mechanisms.