Journal article · Preprint article
Multi-scale approach to first-principles electron transport beyond 100 nm
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.
Language: | English |
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Year: | 2019 |
Pages: | 6153-6164 |
ISSN: | 20403372 and 20403364 |
Types: | Journal article and Preprint article |
DOI: | 10.1039/c9nr00866g |
ORCIDs: | Papior, Nick Rübner , Brandbyge, Mads , 0000-0003-3610-3231 and 0000-0002-2415-9388 |