Ab initio study of the energy level alignment at semiconductor/organic interface: Coadsorption of acceptor and donor ligands with organic dyes

Viacheslav Golovanov, Viktoria Golovanova, Bohdan Nazarchuk, Tapio T. Rantala

Tutkimustuotos: ArtikkeliScientificvertaisarvioitu

Abstrakti

Conditions for ab initio evaluation of the surface band alignment in slab models are critically reviewed. Based on the employed approach, we study the relative energy levels arrangement between aromatic dye and wurtzite semiconductor surface and its dependence on the coadsorption of the representative ligands. The obtained results demonstrate the energy level shifts mediated by surface chemistry at the interface. Predictable control of the electronic properties of organically modified semiconductor surfaces can be used as a versatile adjustable instrument in the performance optimization of optoelectronic devices.

AlkuperäiskieliEnglanti
Artikkeli156514
JulkaisuApplied Surface Science
Vuosikerta616
Varhainen verkossa julkaisun päivämäärä21 tammik. 2023
DOI - pysyväislinkit
TilaJulkaistu - 15 huhtik. 2023
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Julkaisufoorumi-taso

  • Jufo-taso 2

!!ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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