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Full-band atomistic quantum transport simulations based on first principles are employed to assess the potential of band-to-band tunneling FETs (TFETs) with a 2-D channel material as future electronic circuit components. We demonstrate that single-layer (SL) transition metal dichalcogenides are not well suited for TFET applications. There might, however, exist a great variety of 2-D semiconductors that have not even been exfoliated yet; this paper pinpoints some of the most promising candidates among them to realize highly efficient TFETs. SL SnTe, As, TiNBr, and Bi are all found to ideally deliver ON-currents larger than 100{mu}A/{mu}m at 0.5-V supply voltage and 0.1 nA/{mu}m OFF-current value. We show that going from single to multiple layers can boost the TFET performance as long as the gain from a narrowing bandgap exceeds the loss from the deteriorating gate control. Finally, a 2-D van der Waals heterojunction TFET is revealed to perform almost as well as the best SL homojunction, paving the way for research in optimal 2-D material combinations.
Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a single-layer MoS2, WS2, and black phosphorus as channel materials. The se
We present an emph{ab-initio} study of the graphene quasi-particle band structure as function of the doping in G_0 W_0 approximation. We show that the LDA Fermi velocity is substantially renormalized and this renormalization rapidly decreases as func
Electronic transport in a carbon nanotube (CNT) metal-oxide-semiconductor field effect transistor (MOSFET) is simulated using the non-equilibrium Greens functions method with the account of electron-phonon scattering. For MOSFETs, ambipolar conductio
The Boltzmann transport equation is one of the most relevant framework to study the heat transport at the nanoscale, beyond the diffusive regime and up to the micrometer-scale. In the general case of three-dimensional devices, the particle Monte Carl
Chemical functionalization is a promising route to band gap engineering of graphene. We chemically grafted nitrophenyl groups onto exfoliated single-layer graphene sheets in the form of substrate-supported or free-standing films. Our transport measur