Physical insights on transistors based on lateral heterostructures of monolayer and multilayer PtSe2 via Ab initio modelling of interfaces

Lateral heterostructures (LH) of monolayer-multilayer regions of the same noble transition metal dichalcogenide, such as platinum diselenide (PtSe 2 ), are promising options for the fabrication of efficient two-dimensional field-effect transistors (FETs), by exploiting the dependence of the energy gap on the number of layers and the intrinsically high quality of the heterojunctions. Key for future progress in this direction is understanding the effects of the physics of the lateral interfaces on far-from-equilibrium transport properties. In this work, a multi-scale approach to device simulation, capable to include ab-initio modelling of the interfaces in a computationally efficient way, is presented. As an application, p- and n-type monolayer-multilayer PtSe 2 LH-FETs are investigated, considering design parameters such as channel length, number of layers and junction quality. The simulations suggest that such transistors can provide high performance in terms of subthreshold characteristics and switching behavior, and that a single channel device is not capable, even in the ballistic defectless limit, to satisfy the requirements of the semiconductor roadmap for the next decade, and that stacked channel devices would be required. It is shown how ab-initio modelling of interfaces provides a reliable physical description of charge displacements in their proximity, which can be crucial to correctly predict device transport properties, especially in presence of strong dipoles, mixed stoichiometries or imperfections.