Regarding the transport side of the simulation, the Schrödinger equation with open boundary conditions is solved within the Green’s function formalism . More in detail, the Green’s function is obtained as (1)G(E)=EI−H−ΣS−ΣD−1, where E is the energy of the charge carriers, I the identity matrix, and H is the nearest-neighbor tight-binding Hamiltonian matrix including only the 2pz orbitals. ΣS and ΣD are the self-energy matrices of the source and drain contacts, which enforce boundary conditions on the Schrödinger equation corresponding to the presence of Schottky contacts at the two ends. For the self-energies, the method described in Reference  is adopted, which mimics the effect of real metal contacts.