POWER CONVERSION EFFICIENCY;
Theoretical study;
PORPHYRIN DYES;
GENERALIZED GRADIENT APPROXIMATION;
HIGHLY EFFICIENT;
FEATURED SENSITIZERS;
Auxiliary electron acceptors;
Dye sensitized solar cell;
ZL003;
CHARGE RECOMBINATION;
RECENT PROGRESS;
PHOTOVOLTAIC PROPERTIES;
ABSORPTION;
D-PI-A;
期刊名称：
Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy
i s s n：
1386-1425
年卷期：
2024 年
310 卷
页 码：
ARTN 123880-
页 码：
摘 要：
In this work, a series of ZL003-based free-metal sensitizers with the donor-acceptor-pi- conjugated spacer-acceptor (D-A-p-A) structure were designed by modifying auxiliary electron acceptors for the potential application in dye-sensitized solar cells. The energy levels of frontier molecular orbitals, absorption spectra, electronic transition, and photovoltaic parameters for all studied dyes were systematically evaluated using density functional theory (DFT)/time-dependent DFT calculations. Results illustrated that thienopyrazine (TPZ), selenadiazolopyridine (SDP), and thiadiazolopyridine (TDP) are excellent electron acceptors, and dye sensitizers functionalized by these acceptors have smaller HOMO-LUMO gaps, obviously red-shifted absorption bands and stronger light harvesting. The present study revealed that the photoelectric conversion efficiency (PCE) of ZL003 is around 13.42 % with a J(SC) of 20.21 mA center dot cm(-2), VOC of 966 mV and FF of 0.688 under the AM 1.5G sun exposure, in good agreement with its experimental value (PCE = 13.6 +/- 0.2 %, JSC = 20.73 +/- 0.20 mA center dot cm(-2), VOC = 956 +/- 5 mV, and FF = 0.685 +/- 0.005.). With the same procedure, the PCE values for M4, M6, and M7 were estimated to be as high as 19.93 %, 15.38 %, and 15.80 % respectively. Hence, these three dyes are expected to be highly efficient organic sensitizers applied in practical DSSCs.
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