Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Abstract

The power conversion efficiency (η) is the most important key to determine the efficiency of dye-sensitized solar cell (DSSC) devices. However, the calculation of η theoretically is a challenging issue since it depends on a large number of experimental and theoretical parameters with extensive related data. In this work, η was successfully predicted using the improved normal model with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for eight diphenylthienylamine-based (DP-based) dyes with various π-bridge adsorbed on titanium dioxide. The titanium dioxide is represented by a nanotube surface (TiO 2 NT); this surface is rarely investigated in the literature. The π-linker consists of five (DP1)- or six (DP2)-membered rings and contains none to three nitrogen atoms (D0–D3). The reliability of the estimated values was confirmed by the excellent agreement with those available for the two experimentally tested ones (DP2-D0 and DP2-D2). The deviations between the experimental and estimated values were in the ranges of 0.03 to 0.06 mA cm –2 , 0.05 to 0.3 mV, and 0.37 to 0.18% for short-circuits current density ( J sc ), open-circuit voltage ( V oc ), power conversion efficiency (%η), respectively. More importantly, the results revealed that using pyridine (DP2-D1), pyrimidine (DP2-D2), and 1,2,4-triazine (DP2-D3) improves the power conversion efficiencies in the range of 6.03 to 6.90%. However, the cyclopenta-1,3-diene (DP1-D0) shows superior performance with a predicted η value that reaches 9.55%.

From molecule to device: DFT and SCAPS-1D simulations on the effect of aromaticity of π-linkers on enhancing the performance of anthanthrene-based dyes with D-π-A configuration in dye‐sensitized solar cells

“…They are in the range of 2.0377 to 2.0652 Å. The obtained bond lengths are in the same range reported in other theoretical works for other dye@TiO2 adsorbed systems [36,30,58]. Hence, a chemosorption type of adsorption may occur in these adsorbed systems [36], this conclusion is supported by the reported values of adsorption energies, as we will see in the next paragraph.…”

Beyond SM315: A Comprehensive Analysis of Power Conversion Efficiency in Tailored Donor–Acceptor Porphyrin Sensitizers for DSSCs

“…The V OC is expressed as e V O C = E L U M O ( d y e ) − E C B ( T i O 2 ) All the tailored dyes have higher V OC values compared to the SM315 dye. The overall η of dye is based on J SC , V OC , and fill factor (FF): η = J S C · V O C · FF P i n where P in represents input power of the solar cell under AM 1.5 irradiation (100 mW cm –2 ). FF can be obtained as FF = ϑ o c − ln ( ϑ o c − 0.72 ) ϑ o c + 1 where ϑ oc is the normalized V OC and can be estimated as ϑ o c = q × V O C k normalB × T where q is unit charge.…”