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

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...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-06, Vol.26 (25), p.17588-17598
Hauptverfasser:	Kontkanen, Outi V, Hukka, Terttu I, Rantala, Tapio T
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Charge transfer Density functional theory Dipole moments Dye-sensitized solar cells Dyes Nickel oxides P-type semiconductors
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