Pushing the limits of ab-initio-NEGF transport using efficient
dissipative Mode-Space algorithms for realistic simulations of
low-dimensional semiconductors including their oxide interfaces
We investigate the trade-offs between accuracy and efficiency for several
flavors of the dissipative mode-space NEGF algorithm with the self-consistent
Born approximation for DFT Hamiltonians. Using these models, we then
demonstrate the dissipative self-consistent DFT-NEGF simulations of realistic
2D-material devices including their oxide interfaces with large slab dimensions
(up to 1000 atoms) and up to several 100,000 atoms in the full device, pushing
the limit of ab-initio transport