Nanoscale miniaturization and AI-driven hyperscale data centers are creating unprecedented thermal management challenges due to self-heating and energy-intensive cooling. Current solutions are unsustainable, with data center power use projected to double by 2026, reaching levels comparable to national electricity consumption. Urgent innovation in thermal technologies is essential. In that context, transition metal dichalcogenides (TMDs) are strong candidates for next-generation nanoelectronics. However, high integration densities will still cause chip self-heating. Fortunately, the van der Waals (vdW) bonds between layers and covalent bonds within layers give these heterostructures very versatile behavior. It is, for instance, possible to use electrostatic gating to dynamically modulate the thermal properties of stacked TMDs. Moreover, the superlattices made of lateral heterojunctions of those 2D materials also provide an opportunity to tune thermal properties using the wave nature of phonons.

In this work, we investigate how thermal transport behaves in distinct configuration of 2D TMD-based structures: vertically stacked vdW heterostructures and lateral superlattices. Materials such as MoS₂, WS₂, MoSe₂, and WSe₂ combine strong in-plane covalent bonding with tunable interlayer interactions, offering a versatile platform for thermal engineering. In vertically stacked structures, the nature and strength of interlayer vdW coupling significantly influence phonon transmission and scattering at the interfaces. In contrast, lateral superlattices—formed by alternating strips of different TMDs—act as periodic phonon barriers that modulate heat flow through interference effects, leveraging the wave nature of phonons.

We analyzed the transport mechanisms using the NEGF formalism, which allows to accurately model how phonons behave and carry heat at the nanometer scale. To do this, we first calculate the second order interatomic force constants using density functional theory (DFT). These force constants are then used to build the dynamical matrices and surface Green’s functions needed for NEGF simulations. In addition, we also investigate how applying mechanical strain modifies the thermal response, as strain is a powerful tuning parameter: it changes bond lengths, phonon group velocities, and interface coupling, offering a way to actively control heat flow.

By comparing these systems, we aim to clarify how geometry, interface design, ,external strain influence phonon transport. We will provide a comprehensible control heat transfer in TMD-based heterostructures, with optimal thermal properties.