Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorKomsa, Hannu-Pekka
dc.contributor.authorBerseneva, Natalia
dc.contributor.authorKrasheninnikov, Arkady V.
dc.contributor.authorNieminen, Risto M.
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-08-31T09:01:42Z
dc.date.available2015-08-31T09:01:42Z
dc.date.issued2014
dc.description.abstractImpurities and defects frequently govern materials properties, with the most prominent example being the doping of bulk semiconductors where a minute amount of foreign atoms can be responsible for the operation of the electronic devices. Several computational schemes based on a supercell approach have been developed to get insights into types and equilibrium concentrations of point defects, which successfully work in bulk materials. Here, we show that many of these schemes cannot directly be applied to two-dimensional (2D) systems, as formation energies of charged point defects are dominated by large spurious electrostatic interactions between defects in inhomogeneous environments. We suggest two approaches that solve this problem and give accurate formation energies of charged defects in 2D systems in the dilute limit. Our methods, which are applicable to all kinds of charged defects in any 2D system, are benchmarked for impurities in technologically important h-BN and MoS2 2D materials, and they are found to perform equally well for substitutional and adatom impurities.en
dc.description.versionPeer revieweden
dc.format.extent031044/1-7
dc.format.mimetypeapplication/pdfen
dc.identifier.citationKomsa, Hannu-Pekka & Berseneva, Natalia & Krasheninnikov, Arkady V. & Nieminen, Risto M. 2014. Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials. Physical Review X. Volume 4, Issue 3. ISSN 2160-3308 (printed). DOI: 10.1103/physrevx.4.031044.en
dc.identifier.doi10.1103/physrevx.4.031044
dc.identifier.issn2160-3308 (printed)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/17528
dc.identifier.urnURN:NBN:fi:aalto-201508314147
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Xen
dc.relation.ispartofseriesVolume 4, Issue 3
dc.rights© 2014 American Physical Society (APS). This is the accepted version of the following article: Komsa, Hannu-Pekka & Berseneva, Natalia & Krasheninnikov, Arkady V. & Nieminen, Risto M. 2014. Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials. Physical Review X. Volume 4, Issue 3. ISSN 2160-3308 (printed). DOI: 10.1103/physrevx.4.031044, which has been published in final form at http://journals.aps.org/prx/abstract/10.1103/PhysRevX.4.031044.en
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordimpuritiesen
dc.subject.keyworddefectsen
dc.subject.keyword2D materialsen
dc.subject.otherPhysicsen
dc.titleCharged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materialsen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
Files
Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
A1_komsa_hannu-pekka_2014.pdf
Size:
1.49 MB
Format:
Adobe Portable Document Format