Misfit strain effect on the thermal expansion coefficient of graphene/MoS$_2$ van der Waals heterostructures

Abstract

Van der Waals heterostructures such as graphene/MoS$_2$ are promising candidates for plenty of optical or electronic applications, owing to advanced properties inherited from the constitutional atomic layers. Thermal expansion is an important phenomenon to be considered for the thermal stability of the van der Waals heterstructure as temperature commonly rises during the operation of nano devices. In the present work, the thermal expansion coefficient for the graphene/MoS$_2$ heterostructure is investigated by molecular dynamics simulations, and the effect from the unavoidable misfit strain on the thermal expansion coefficient is revealed. The misfit strain can tune the thermal expansion coefficient by a factor of six, and this effect is quite robust in sense that it is not sensitive to the size or direction of the heterostructure. An analytic formula is derived to directly relate the thermal expansion coefficient to the misfit strain of the heterostructure, which qualitatively agrees with the numerical results although the analytic formula underestimates the misfit strain effect. Further analysis discloses that the misfit strain can efficiently engineer the thermal induced ripples, which serves as the key mechanism for the misfit strain effect on the thermal expansion coefficient. These findings provide valuable information for the thermal stability of van der Waals heterostructures and shall be benefit for practical applications of van der Waals heterostructure based nano devices.