Publikationer från Malmö universitet
Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Structural and excited-state properties of oligoacene crystals from first principles
Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States; Department of Physics, University of California, Berkeley, 94720-7300, CA, United States.
Centre for Material Science and Nanotechnology, University of Oslo, Oslo, NO-0316, Norway.
Department of Electrical and Computer Engineering, Division of Materials Science and Engineering, Boston University, Boston, 02215, MA, United States.
Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, 94720, CA, United States; Department of Chemistry, University of California, Berkeley, 94720-7300, CA, United States.
Vise andre og tillknytning
2016 (engelsk)Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 93, nr 11, artikkel-id 115206Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronic applications. Predicting the structure and excited state properties of molecular crystals presents a challenge for electronic structure theory, as standard approximations to density functional theory (DFT) does not cover the long ranged vdW dispersion interactions and do not yield excited state properties. In this work we use a a combination of DFT including vdW forces -- using both nonlocal functionals and pair-wise correction methods -- together with many-body perturbation theory (MBPT) to study the geometry and excited states, respectively, of the entire set of oligoacene crystals, from benzene to hexazene. We find that vdW methods can predict lattice constants within 1 percent of the experimental measurements, on par with the previously reported accuracy of the pair-wise approximations for the same systems. We further find that the excitations energies are sensitive to the geometry, but if optimized geometries are used MBPT can yield excited state properties within a few tenths of an eV from experiments. We elucidate trends in MBPT-charge and neutral excitation energies across the acene series and discuss the role of common approximations used in MBPT.

sted, utgiver, år, opplag, sider
American Physical Society, 2016. Vol. 93, nr 11, artikkel-id 115206
Emneord [en]
Molecular crystals, van der Waals binding, van der Waals density functional, many-body perturbation theory, structure, excited state properties
HSV kategori
Identifikatorer
URN: urn:nbn:se:mau:diva-2520DOI: 10.1103/PhysRevB.93.115206ISI: 000372715400002Scopus ID: 2-s2.0-84961911767Lokal ID: 20537OAI: oai:DiVA.org:mau-2520DiVA, id: diva2:1399283
Tilgjengelig fra: 2020-02-27 Laget: 2020-02-27 Sist oppdatert: 2026-10-07bibliografisk kontrollert

Open Access i DiVA

fulltekst(1660 kB)125 nedlastinger
Filinformasjon
Fil FULLTEXT01.pdfFilstørrelse 1660 kBChecksum SHA-512
4c5cf0eff88b4fca807b2342e45a07cafaaae317a0ca0a6b40987c4dc909730b9c5fdb30749eee92392454fd213cc864dc47e5776cfd6483217badf8ee6d5820
Type fulltextMimetype application/pdf

Andre lenker

Forlagets fulltekstScopus
Av organisasjonen
I samme tidsskrift
Physical Review B

Søk utenfor DiVA

GoogleGoogle Scholar
Totalt: 126 nedlastinger
Antall nedlastinger er summen av alle nedlastinger av alle fulltekster. Det kan for eksempel være tidligere versjoner som er ikke lenger tilgjengelige

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 162 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf