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

Physics

Research output: Contribution to journal › Article › Scientific › peer-review

1 Citation (Scopus)

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.

Original language	English
Article number	156514
Journal	Applied Surface Science
Volume	616
Early online date	21 Jan 2023
DOIs	https://doi.org/10.1016/j.apsusc.2023.156514
Publication status	Published - 15 Apr 2023
Publication type	A1 Journal article-refereed

Funding

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.

Keywords

Band alignment
DFT
Organic/inorganic interface
Surface dipole

Publication forum classification

Publication forum level 2

ASJC Scopus subject areas

General Chemistry
Condensed Matter Physics
General Physics and Astronomy
Surfaces and Interfaces
Surfaces, Coatings and Films

Access to Document

10.1016/j.apsusc.2023.156514

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

Embargoed Document

Ab initio study of the energy level
Accepted author manuscript, 1.71 MB
Licence: CC BY-NC-ND
Embargo ends: 27/01/25

Cite this

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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–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: {\textcopyright} 2023 Elsevier B.V.",

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

language = "English",

volume = "616",

journal = "Applied Surface Science",

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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

Abstract

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Keywords

Publication forum classification

ASJC Scopus subject areas

Access to Document

Embargoed Document

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