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

doi:10.1016/j.apsusc.2023.156514

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

^*Tämän työn vastaava kirjoittaja

Tutkimustuotos: Artikkeli › Tieteellinen › vertaisarvioitu

2 Sitaatiot (Scopus)

20 Lataukset (Pure)

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.

Alkuperäiskieli	Englanti
Artikkeli	156514
Julkaisu	Applied Surface Science
Vuosikerta	616
Varhainen verkossa julkaisun päivämäärä	21 tammik. 2023
DOI - pysyväislinkit	https://doi.org/10.1016/j.apsusc.2023.156514
Tila	Julkaistu - 15 huhtik. 2023
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

Rahoitus

The authors would like to thank Nikolai Tkachenko for stimulating conversation. V. Golovanov is grateful to the MSCA4Ukraine and Academy of Finland for financial support (grant No. 353861). Computational resources were provided by the CSC–IT Centre for Science, Espoo, Finland. The authors would like to thank Nikolai Tkachenko for stimulating conversation. V. Golovanov is grateful to the MSCA4Ukraine and Academy of Finland for financial support (grant No. 353861). Computational resources were provided by the CSC–IT Centre for Science, Espoo, Finland.

Julkaisufoorumi-taso

Jufo-taso 2

!!ASJC Scopus subject areas

Yleinen kemia
Condensed Matter Physics
Yleinen fysiikka ja tähtitiede
Surfaces and Interfaces
Surfaces, Coatings and Films

Pääsy asiakirjaan

10.1016/j.apsusc.2023.156514

Ab initio study of the energy levelAccepted author manuscript, 1,71 MBLisenssi: CC BY-NC-ND

https://urn.fi/URN:NBN:fi:tuni-202307147204Lisenssi: CC BY-NC-ND

Siteeraa tätä

@article{2c8073c2626b4c689b6f50693ceabf2c,

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

abstract = "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.",

keywords = "Band alignment, DFT, Organic/inorganic interface, Surface dipole",

author = "Viacheslav Golovanov and Viktoria Golovanova and Bohdan Nazarchuk and Rantala, \{Tapio T.\}",

note = "Funding Information: The authors would like to thank Nikolai Tkachenko for stimulating conversation. V. Golovanov is grateful to the MSCA4Ukraine and Academy of Finland for financial support (grant No. 353861). Computational resources were provided by the CSC{\textendash}IT Centre for Science, Espoo, Finland. Funding Information: The authors would like to thank Nikolai Tkachenko for stimulating conversation. V. Golovanov is grateful to the MSCA4Ukraine and Academy of Finland for financial support (grant No. 353861). Computational resources were provided by the CSC{\textendash}IT Centre for Science, Espoo, Finland. Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = apr,

day = "15",

doi = "10.1016/j.apsusc.2023.156514",

language = "English",

volume = "616",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

}

TY - JOUR

T1 - Ab initio study of the energy level alignment at semiconductor/organic interface

T2 - Coadsorption of acceptor and donor ligands with organic dyes

AU - Golovanov, Viacheslav

AU - Golovanova, Viktoria

AU - Nazarchuk, Bohdan

AU - Rantala, Tapio T.

N1 - Funding Information: The authors would like to thank Nikolai Tkachenko for stimulating conversation. V. Golovanov is grateful to the MSCA4Ukraine and Academy of Finland for financial support (grant No. 353861). Computational resources were provided by the CSC–IT Centre for Science, Espoo, Finland. Funding Information: The authors would like to thank Nikolai Tkachenko for stimulating conversation. V. Golovanov is grateful to the MSCA4Ukraine and Academy of Finland for financial support (grant No. 353861). Computational resources were provided by the CSC–IT Centre for Science, Espoo, Finland. Publisher Copyright: © 2023 Elsevier B.V.

PY - 2023/4/15

Y1 - 2023/4/15

N2 - 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.

AB - 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.

KW - Band alignment

KW - DFT

KW - Organic/inorganic interface

KW - Surface dipole

U2 - 10.1016/j.apsusc.2023.156514

DO - 10.1016/j.apsusc.2023.156514

M3 - Article

AN - SCOPUS:85147246856

SN - 0169-4332

VL - 616

JO - Applied Surface Science

JF - Applied Surface Science

M1 - 156514

ER -

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

Abstrakti

Rahoitus

Julkaisufoorumi-taso

!!ASJC Scopus subject areas

Pääsy asiakirjaan

Sormenjälki

Siteeraa tätä