Issue 25, 2024

Electronic structures of three anchors of triphenylamine on a p-type nickel oxide(100) surface: density functional theory with periodic models

Abstract

In this paper, we investigate the electronic structures of triphenylamine molecules with three different anchoring groups (pyridinyl, carboxyl, and phenyl-1,2-diol) before and after attachment with a p-type semiconductor, nickel oxide (100), surface. To understand the charge transfer characteristics of these structures commonly used in dyes of the dye-sensitized solar cells (DSSC), we use periodic models to study their configurations with density functional theory (DFT). We find that carboxyl and phenyl-1,2-diol anchors adsorb more strongly compared to pyridinyl anchor on NiO(100). Stronger binding is reflected as a bigger dipole moment and a more viable charge transfer from the anchors to NiO(100). Furthermore, the alignment of electronic levels favors charge transfer only for pyridinyl and phenyl-1,2-diol anchors. Despite its weaker binding on the NiO(100) surface, pyridinyl is a more promising anchoring group for transferring charge to NiO, as it does not create trap states.

Graphical abstract: Electronic structures of three anchors of triphenylamine on a p-type nickel oxide(100) surface: density functional theory with periodic models

Supplementary files

Article information

Article type
Paper
Submitted
28 Mar 2024
Accepted
05 Jun 2024
First published
06 Jun 2024
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2024,26, 17588-17598

Electronic structures of three anchors of triphenylamine on a p-type nickel oxide(100) surface: density functional theory with periodic models

O. V. Kontkanen, T. I. Hukka and T. T. Rantala, Phys. Chem. Chem. Phys., 2024, 26, 17588 DOI: 10.1039/D4CP01313A

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