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We report the capability to simulate in a quantum mechanical tight-binding(TB) atomistic fashion NW devices featuring several hundred to millions ofatoms and diameter up to 18 nm. Such simulations go far beyond what istypically affordable with today's supercomputers using a traditional real space(RS) TB Hamiltonian technique. We have employed an innovative TB mode space(MS) technique instead and demonstrate large speedup (up to 10,000x) whilekeeping good accuracy (error smaller than 1 percent) compared to the RS NEGFmethod. Such technique and capability open new avenues to explore andunderstand the physics of nanoscale and mesoscopic devices dominated by quantumeffects. In particular, our method addresses in an unprecedented way thetechnological relevant case of band-to-band tunneling (BTBT) in III-V nanowireMOSFETs and broken gap heterojunction tunnel-FETs (TFETs). We demonstrate anaccurate match of simulated BTBT currents to experimental measurements in a[111] InAs NW having a 12 nm diameter and a 300 nm long channel. We apply thepredictivity of our TB MS simulations and report an in-depth atomistic study ofthe scaling potential of III-V GAA nanowire heterojunction n and pTFETsquantifying the benefits of this technology for low-power, low-voltage CMOSapplication. At VDD = 0.3 V and IOFF = 50 pA/um, the on-current (Ion) andenergy-delay product (ETP) gain over a Si NW GAA MOSFET are 58x and 56xrespectively.

An efficient tight-binding mode-space NEGF model enabling up to million atoms III-V nanowire MOSFETs and TFETs simulations