Multi-scale approach to first-principles electron transport beyond 100 nm

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

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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.
Original languageEnglish
JournalNanoscale
Volume11
Issue number13
Pages (from-to)6153-6164
Number of pages12
ISSN2040-3364
DOIs
Publication statusPublished - 2019
CitationsWeb of Science® Times Cited: No match on DOI
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