Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers

doi:10.11901/1005.3093.2019.293

Chinese Journal of Materials Research

2020, Vol. 34

Issue (1): 50-56 DOI: 10.11901/1005.3093.2019.293

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Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers

LU Xiaoqing(

),ZHANG Quande,WEI Shuxian

China University of Petroleum, Qingdao 266580, China

Cite this article:

LU Xiaoqing,ZHANG Quande,WEI Shuxian. Theoretical Study on Photoelectric Characteristic of A-π-D-π-A Indole-based Dye Sensitizers. Chinese Journal of Materials Research, 2020, 34(1): 50-56.

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Abstract

Based on the concept of modification of molecular skeleton structure, a series of (acceptor-π-donor-π-acceptor) A-π-D-π-A type indole-based metal-free organic dye sensitizers were designed, and their photoelectric conversion behavior and the relevant electronic transmission mechanisms were theoretically investigated by using density functional theory and the time-dependent density functional theory. Results show that compared with the traditional D-π-A molecular skeleton structure the overall performance of A-π-D-π-A type indole-based organic dye sensitizers was significantly improved in terms of the appropriate energy level structure and orbital electron distribution, broadened spectral absorption coverage range, improved light-harvesting efficiency and enhanced IET performance. At the same time, it should be noted that the enhancement of electron-deficient properties of the π-bridge could further enhance the properties of A-π-D-π-A type indole-based metal-free organic dye sensitizers.

Key words: foundational discipline in materials science indole-based dye sensitizers density functional theory photoelectric conversion electronic transmission

Received: 10 June 2019

ZTFLH:

TK519

Fund: Natural Science Foundation of Shandong Province(ZR2017MA024);Natural Science Foundation of Shandong Province(ZR2019MEM005);Fundamental Research Funds for the Central Universities(18CX02042A);Fundamental Research Funds for the Central Universities(18CX07002A);Fundamental Research Funds for the Central Universities(18CX05011A);Postgraduate’s Innovation Project(YCX-2019092)

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	Xiaoqing LU
	Quande ZHANG
	Shuxian WEI

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https://www.cjmr.org/EN/10.11901/1005.3093.2019.293 OR https://www.cjmr.org/EN/Y2020/V34/I1/50

Fig.1 Molecular structures of all A-π-D-π-A dyes

Fig.2 Electron contributions of the FMOs of studied sensitizers

Fig.3 First three energy levels and ΔH-L of studied sensitizers

Fig.4 Simulated absorption spectra of studied A-π-D-π-A sensitizers

Table 1 Excitation energies (E_V, eV), absorption intensities (?), relative orbital contributions, and LHE_max and RLHE for the optical transition of all dyes sensitizers

Fig.5 LHE spectra of all studied metal-free organic sensitizers

Fig.6 Charge density difference between the ground and excited state of dyes

Table 2 IET parameters of all studied metal-free organic sensitizers

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