Skip navigation
Skip navigation

Fermi Level Determination for Charged Systems via Recursive Density of States Integration

Tahini, H. A.; Tan, Xin; Smith, Sean

Description

Determining the Fermi level position for a given material is important to understand many of its electronic and chemical properties. Ab initio methods are effective in computing Fermi levels when using charge-neutral supercells. However, in the case where charges are explicitly included, the compensating homogeneous background charge, which is necessary to maintain charge neutrality in periodic models, causes the vacuum potential to be ill-defined which would otherwise have been a reliable...[Show more]

dc.contributor.authorTahini, H. A.
dc.contributor.authorTan, Xin
dc.contributor.authorSmith, Sean
dc.date.accessioned2020-05-14T01:59:56Z
dc.identifier.issn1948-7185
dc.identifier.urihttp://hdl.handle.net/1885/204321
dc.description.abstractDetermining the Fermi level position for a given material is important to understand many of its electronic and chemical properties. Ab initio methods are effective in computing Fermi levels when using charge-neutral supercells. However, in the case where charges are explicitly included, the compensating homogeneous background charge, which is necessary to maintain charge neutrality in periodic models, causes the vacuum potential to be ill-defined which would otherwise have been a reliable reference potential. Here, we develop a method based on recursively integrating the density of states to determine shifts in the Fermi level upon charging. By introducing incremental charges, one can compute the density of states profile and determine the shift in the Fermi level that corresponds to adding or removing a given increment of charge delta q, which allows the evaluation of the Fermi level for any arbitrary charge q. We test this method for a range of materials (graphene, h-BN, C3N4, Cu, and MoS2) and demonstrate that this method can produce a reasonable agreement with models that rely on localized compensating background charges.
dc.description.sponsorshipThis research was undertaken with the assistance of resources provided by the National Computing Infrastructure (NCI) facility at the Australian National University
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.publisherAmerican Chemical Society
dc.rights© 2018 American Chemical Society
dc.sourceJournal of Physical Chemistry Letters
dc.titleFermi Level Determination for Charged Systems via Recursive Density of States Integration
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume9
dc.date.issued2018
local.identifier.absfor030601 - Catalysis and Mechanisms of Reactions
local.identifier.ariespublicationu4485658xPUB1823
local.publisher.urlhttps://pubs.acs.org/
local.type.statusPublished Version
local.contributor.affiliationTahini, Hassan, College of Science, ANU
local.contributor.affiliationTan, Xin, College of Science, ANU
local.contributor.affiliationSmith, Sean, College of Science, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue14
local.bibliographicCitation.startpage4014
local.bibliographicCitation.lastpage4019
local.identifier.doi10.1021/acs.jpclett.8b01631
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2019-12-01T07:17:35Z
local.identifier.scopusID2-s2.0-85049661598
local.identifier.thomsonID000448083300032
CollectionsANU Research Publications

Download

File Description SizeFormat Image
01_Tahini_Fermi_Level_Determination_for_2018.pdf1.27 MBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  17 November 2022/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator