Density functional theory design of double donor dyes and electron transfer on dye/TiO2(101) composite systems for dye-sensitized solar cells

In this work, we designed a series of double donor organic dyes, named ME101–ME106, based on experimentally synthesized dye WD8, and further investigated their electronic structure, the stability of the dye/TiO2 (101) systems, density of states (DOS) and absorption spectra using density functional t...

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Veröffentlicht in:	RSC advances 2021-01, Vol.11 (5), p.3071-3078
Hauptverfasser:	Lin, Chundan, Liu, Yanbing, Shao, Di, Wang, Guochen, Xu, Huiying, Shao, Changjin, Zhang, Wansong, Yang, Zhenqing
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Chemistry Density functional theory Density of states Design Donors (electronic) Dye-sensitized solar cells Dyes Electron transfer Electronic structure Electrons Energy gap Molecular orbitals Photovoltaic cells Structural stability Titanium dioxide
Online-Zugang:	Volltext
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