Pretražite po imenu i prezimenu autora, mentora, urednika, prevoditelja

Napredna pretraga

Pregled bibliografske jedinice broj: 754955

Quasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W0 -BSE approach applied to benzene on graphene and metallic substrates


Despoja, Vito; Lončarić, Ivor; Mowbray, Duncan; Marušić, Leonardo
Quasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W0 -BSE approach applied to benzene on graphene and metallic substrates // Physical Review B - Condensed Matter and Materials Physics, 88 (2013), 235437, 9 doi:10.1103/PhysRevB.88.235437 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 754955 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Quasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W0 -BSE approach applied to benzene on graphene and metallic substrates

Autori
Despoja, Vito ; Lončarić, Ivor ; Mowbray, Duncan ; Marušić, Leonardo

Izvornik
Physical Review B - Condensed Matter and Materials Physics (1098-0121) 88 (2013); 235437, 9

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
organic molecule ; optical spectra ; GW-BSE

Sažetak
We present an alternative methodology for calculating the quasiparticle energy, energy loss, and optical spectra of a molecule deposited on graphene or a metallic substrate. To test the accuracy of the method it is first applied to the isolated benzene (C6 H6 ) molecule. The quasiparticle energy levels and especially the energies of the benzene excitons (triplet, singlet, optically active and inactive) are in very good agreement with available experimental results. It is shown that the vicinity of the various substrates [pristine/doped graphene or (jellium) metal surface] reduces the quasiparticle highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) gap by an amount that slightly depends on the substrate type. This is consistent with the simple image theory predictions. It is even shown that the substrate does not change the energy of the excitons in the isolated molecule. We prove (in terms of simple image theory) that energies of the excitons are indeed influenced by two mechanisms which cancel each other. We demonstrate that the benzene singlet optically active (E1u ) exciton couples to real electronic excitations in the substrate. This causes it substantial decay, such as ≈ 174 meV for pristine graphene and ≈ 362 meV for metal surfaces as the substrate. However, we find that doping graphene does not influence the E1u exciton decay rate.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Ustanove
Prirodoslovno-matematički fakultet, Zagreb,
Sveučilište u Zadru

Profili:

Avatar Url Leonardo Marušić (autor)

Avatar Url Vito Despoja (autor)

Avatar Url Ivor Lončarić (autor)

Citiraj ovu publikaciju

Despoja, Vito; Lončarić, Ivor; Mowbray, Duncan; Marušić, Leonardo
Quasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W0 -BSE approach applied to benzene on graphene and metallic substrates // Physical Review B - Condensed Matter and Materials Physics, 88 (2013), 235437, 9 doi:10.1103/PhysRevB.88.235437 (međunarodna recenzija, članak, znanstveni)
Despoja, V., Lončarić, I., Mowbray, D. & Marušić, L. (2013) Quasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W0 -BSE approach applied to benzene on graphene and metallic substrates. Physical Review B - Condensed Matter and Materials Physics, 88, 235437, 9 doi:10.1103/PhysRevB.88.235437.
@article{article, year = {2013}, pages = {9}, DOI = {10.1103/PhysRevB.88.235437}, chapter = {235437}, keywords = {organic molecule, optical spectra, GW-BSE}, journal = {Physical Review B - Condensed Matter and Materials Physics}, doi = {10.1103/PhysRevB.88.235437}, volume = {88}, issn = {1098-0121}, title = {Quasiparticle spectra and excitons of organic molecules deposited on substrates: G 0 W0 -BSE approach applied to benzene on graphene and metallic substrates}, keyword = {organic molecule, optical spectra, GW-BSE}, chapternumber = {235437} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Citati





    Contrast
    Increase Font
    Decrease Font
    Dyslexic Font