TY - JOUR
T1 - Multi-scale approach to first-principles electron transport beyond 100 nm
AU - Calogero, Gaetano
AU - Papior, Nick Rübner
AU - Koleini, Mohammad
AU - Larsen, Matthew Helmi Leth
AU - Brandbyge, Mads
PY - 2019
Y1 - 2019
N2 - Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm2, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes.
AB - Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm2, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes.
U2 - 10.1039/c9nr00866g
DO - 10.1039/c9nr00866g
M3 - Journal article
C2 - 30874281
SN - 2040-3364
VL - 11
SP - 6153
EP - 6164
JO - Nanoscale
JF - Nanoscale
IS - 13
ER -