Rational Design of Dithienopicenocarbazole-Based Dyes and a Prediction of Their Energy-Conversion Efficiency Characteristics for Dye-Sensitized Solar Cells

Abstract

A series of metal-free organic donor−acceptor (D−A) derivatives (ME01−ME06) of the known dye C281 were designed using first-principles calculations in order to evaluate their potential for applications in dye-sensitized solar cells (DSSCs). Their physical and electronic properties were calculated using density functional theory (DFT) and timedependent density functional theory (TD-DFT). These include molecular properties that are required to assess the feasibility of a dye to function in DSSCs: UV−vis absorption spectra, lightharvesting efficiency (LHE), and driving forces of electron injection (ΔG inj ). ME01, ME02, and ME04 are predicted to exhibit broad absorption optical spectra that cover the entire visible range, rendering these three dyes promising DSSC prospects. Device-relevant calculations on these three shortlisted dyes and the parent dye C281 were then performed, whereupon the dye molecules were adsorbed onto anatase TiO 2 surfaces to form the DSSC working electrode. Associated DSSC device characteristics of this dye•••TiO 2 interfacial structure were determined. These include the light-harvesting efficiency, the number of injected electrons, the electron-injection lifetime, and the quantum-energy alignment of the adsorbed dye molecule to that of its device components. In turn, these calculated parameters enabled the derivation of the DSSC device performance parameters: short-circuit current density, J SC , incident photon-to-electron conversion efficiency, IPCE, and open-circuit voltage, V OC . Thus, we demonstrate a systematic ab initio approach to screen rationally designed D−A dyes with respect to their potential applicability in high-performance DSSC devices.

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

“…This also was found in the study of the C281 dye, in which the predicted η overestimated the experimental value with a difference of 7.3% when using the normal model. 29 …”

Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells

“…Similarly, the chemically related indigo molecule absorbs green to red light, reflecting back only blue light, and is the dye that colours jeans blue. 3 However, the use of organic dyes and pigments is not limited to simply providing colour, they also find application in dye-sensitized solar-cells (DSSCs) [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] dyesensitized photocatalysts [21][22][23][24][25][26] and in organic electronics, for example in organic field-effect transistors (OFETs), 2,27,28 organic photovoltaics (OPV) 29 and materials for singlet fission. [30][31][32][33] In DSSCs, the ability of a dye to absorb light of a particular range of wavelengths and inject photoexcited electrons or holes into a semiconductor that would otherwise be transparent to that light, ultimately leads to the generation of an electrical current.…”

Low‐Cost, High‐Efficiency, and Efficiency Predictable Small Molecule Organic Dyes with Bis(4‐styryl)phenyl Amino Donor for Dye‐Sensitized Solar Cells

“…The studies on organic dyes for DSSCs have attracted wide attention for their low cost, low toxicity, easy structural modification, and high power conversion efficiency . Many excellent organic dyes have been developed and exhibited good photovoltaic properties, such as porphyrin dyes, N ‐annulated perylene dyes, and many different kinds of rigidified aromatics dyes, etc . These dye molecules always have complicated chemical structures.…”