The encapsulation of single-layer 2D materials within hBN has been shown to improve the mobility of these compounds. Nevertheless, the interplay between the semiconductor channel and the surrounding dielectrics is not yet fully understood, especially their electron–phonon interactions. Therefore, here, we present an ab initio study of the coupled electrons and phonon transport properties of MoS${}_2$-hBN devices. The characteristics of two transistor configurations are compared to each other: one where hBN is treated as a perfectly insulating, non-vibrating layer and one where it is included in the ab initio domain as MoS${}_2$. In both cases, a reduction of the ON-state current by about 50% is observed as compared to the quasi-ballistic limit. Despite the similarity in the current magnitude, explicitly accounting for hBN leads to additional electron–phonon interactions at frequencies corresponding to the breathing mode of the MoS${}_2$-hBN system. Moreover, the presence of an hBN layer around the 2D semiconductor affects the Joule-induced temperature distribution within the transistor.

Strong light-matter interactions in van der Waals heterostructures (vdWHs) made of two-dimensional (2D) transition metal dichalcogenides (TMDs) provide a fertile ground for optoelectronic applications. Of particular interest are photoexcited interlayer electron-hole pairs, where electrons and holes are localized in different monolayers. Here, we present an ab initio quantum transport framework relying on maximally localized Wannier functions and the nonequilibrium Green's functions to explore light-matter interactions and charge transport in 2D vdWHs from first principles. Electron-photon scattering is accurately taken into account through dedicated self-energies. As testbed, the behavior of a ${\mathrm{MoSe}}_2\text{−}{\mathrm{WSe}}_2$ PIN photodiode is investigated under the influence of a monochromatic electromagnetic signal. Interlayer electron-hole pair generations are observed even in the absence of phonon-assisted processes. The origin of this phenomenon is identified as the delocalization of one valence band state over both monolayers composing the vdWH.

An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first principles and on their usage in a phonon quantum transport simulator. We observe that vibrations are transferred microscopically from one layer to the other along the overlap region which acts as a filter selecting out the states that can pass through it. Our work emphasizes the possibility of engineering heat flows at the nanoscale by carefully selecting the TMD monolayers that compose vdWMs.

An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first-principle and on their usage in a phonon quantum transport simulator. We observe that vibrations are transferred microscopically from one layer to the other along the overlap region which acts as a filter selecting out the states that can pass through it. Our work emphasizes the possibility of engineering heat flows at the nanoscale by carefully selecting the TMD monolayers that compose vdWMs.