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 -