Ab-initio simulation of dissipative transport in tunnel devices based on heterostructures of 2D materials

We present a first-principles model to study tunnel transistors based on van der Waals heterojunctions of 2D materials in the presence of dissipative mechanisms due to the electron–phonon interaction. To this purpose, we employed a reduced basis set composed of unit-cell restricted Bloch functions computed with a plane wave ab-initio solver and performed self-consistent quantum transport simulations within the non-equilibrium Green’s functions formalism. Phonon scattering was included with specific self-energies making use of the deformation potential approximation for the electron–phonon coupling. Our simulations identify the van der Waals tunnel FET as a promising option to attain high on-state currents at low supply voltages, but also show a strong impact of the phonon scattering on the transport properties of such device in the sub-threshold regime.