Design of “push-pull” p-type quinoid-based organic dyes with near-IR absorption: A density function theory study
Based on an experimentally synthesized p-type dye QT-1 , we screened and designed a series of quinoid-based “push-pull” dyes SPL401 - SPL407 by modifying the π-conjugated linker for ptype dye-sensitized solar cells (p-type DSSC). Further, we systematically calculated their electronic and optical pro...
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Published in | Journal of the Korean Physical Society Vol. 70; no. 8; pp. 758 - 764 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Seoul
The Korean Physical Society
01.04.2017
Springer Nature B.V 한국물리학회 |
Subjects | |
Online Access | Get full text |
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Summary: | Based on an experimentally synthesized p-type dye
QT-1
, we screened and designed a series of quinoid-based “push-pull” dyes
SPL401 - SPL407
by modifying the π-conjugated linker for ptype dye-sensitized solar cells (p-type DSSC). Further, we systematically calculated their electronic and optical properties by using the density functional theory (DFT) and the time-dependent DFT (TDDFT). The results indicate that compared to
QT-1, SPL406
and
SPL407
, which have not only smaller energy gaps, higher oscillator strength f increased by 70% and 80%, and 141 nm and 110 nm redshifts, respectively, but also a broader absorption spectrum covering the entire visible range to the near-IR region of 1200 nm, may be the most promising candidates among
SPL401 - SPL407
for p-type organic sensitizers. |
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Bibliography: | G704-000411.2017.70.8.007 |
ISSN: | 0374-4884 1976-8524 |
DOI: | 10.3938/jkps.70.758 |