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

Aryan Afzalian, Fabian Ducry

Published 2023-10-13Version 1

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.