prikaz prve stranice dokumenta Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates
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Scientific paper - Original scientific paper
Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates
Physical review B: Condensed matter and materials physics, 88 (2013), 23; 235437. https://doi.org/10.1103/PhysRevB.88.235437
Despoja, Vito; Lončarić, Ivor; Mowbray, D. J.; Marušić, Leonardo

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Despoja, V., Lončarić, I., Mowbray, D. J. & Marušić, L. (2013). Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates. Physical review B: Condensed matter and materials physics, 88. (23). doi: 10.1103/PhysRevB.88.235437

Despoja, Vito, et al. "Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates." Physical review B: Condensed matter and materials physics, vol. 88, no. 23, 2013. https://doi.org/10.1103/PhysRevB.88.235437

Despoja, Vito, Ivor Lončarić, D. J. Mowbray and Leonardo Marušić. "Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates." Physical review B: Condensed matter and materials physics 88, no. 23 (2013). https://doi.org/10.1103/PhysRevB.88.235437

Despoja, V., et al. (2013) 'Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates', Physical review B: Condensed matter and materials physics, 88(23). doi: 10.1103/PhysRevB.88.235437

Despoja V, Lončarić I, Mowbray DJ, Marušić L. Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates. Physical review B: Condensed matter and materials physics [Internet]. 2013 [cited 2024 November 04];88(23). doi: 10.1103/PhysRevB.88.235437

V. Despoja, I. Lončarić, D. J. Mowbray and L. Marušić, "Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates", Physical review B: Condensed matter and materials physics, vol. 88, no. 23, 2013. [Online]. Available at: https://urn.nsk.hr/urn:nbn:hr:217:921963. [Accessed: 04 November 2024]

Metadata
Title (english)Quasiparticle spectra and excitons of organic molecules deposited on substrates: G0W0-BSE approach applied to benzene on graphene and metallic substrates
AuthorVito Despoja
AuthorIvor Lončarić
AuthorD. J. Mowbray
AuthorLeonardo Marušić
Author's institutionUniversity of Zagreb
Faculty of Science
(Department of Physics)
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Physics
Abstract (english)
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 (C_6H_6) 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 Γ≈174 meV for pristine graphene and Γ≈362 meV for metal surfaces as the substrate. However, we find that doping graphene does not influence the E_1u exciton decay rate.
Keywords (english)
Languageenglish
Publication typeScientific paper - Original scientific paper
Publication statusPublished
Peer reviewPeer review - international
Publication versionPublished version
Journal titlePhysical review B: Condensed matter and materials physics
Numberingvol. 88, no. 23, 235437
p-ISSN1098-0121
e-ISSN1550-235X
DOIhttps://doi.org/10.1103/PhysRevB.88.235437
URN:NBNurn:nbn:hr:217:921963
Publication2013
Document URLhttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.235437
Type of resourceText
Access conditionsOpen access
Terms of useLicence In copyright icon
Public noteCopyright (2013) by the American Physical Society. Received 5 September 2013; revised manuscript received 4 November 2013; published 31 December 2013.
Created on2019-11-27 16:15:40