Assessment on lattice thermal properties of two-dimensional honeycomb structures: Graphene, h-BN, h-MoS2, and h-MoSe2

The linear thermal expansion coefficients of two-dimensional honeycomb structures graphene, h-BN, h-MoS2, and h-MoSe2 are systematically studied by using first-principles based quasiharmonic approximation. This approach is first tested on diamond crystal and excellent agreement with the available experimental data is achieved. Our simulations show that the linear thermal expansion coefficients of graphene and h-BN are more negative than that of their multilayered counterparts graphite and white graphite. In addition, there is a remarkable distinction between the coefficients of these two materials in particular at low temperatures. Contrary to graphene and h-BN, lattice thermal expansion coefficient of MoS2 and MoSe2 are always positive, and the values are comparable with those predicted for diamond.