Dye sensitized solar cells (DSSC) are considered one of the most promising photovoltaics technologies alternative to the traditional silicon based solar cells because of their compatibility with low cost manufacture methodologies, their peculiar optical and mechanical properties and their high indoor efficiency. Photosensitizers represent one of the most important part in a DSSC device and probably the most thoroughly investigated in the last twenty years, with thousands of dyes that have been proposed and tested for this kind of application. In this review we aimed to give an overview of the three main classes of DSSC photosensitizers, namely ruthenium (II) polypyridyl complexes, Zn-porphyrin derivatives and metal free organic dyes. After a brief introduction on the architecture and operational principles of a DSSC and on the state of the art of the other main components of this kind of device, we focused our discussion on photosensitizers. We defined the several requirements DSSC photosensitizers should fulfil and provided an excursus about their historical development along the years; by examining specific dyes reported in the literatures, we attempted to highlight the molecular design strategies that have been established for the optimization of their performance in actual devices both for what concerns efficiency (that recently reaches an outstanding 14.3 %) and operational stability. We finally discussed, in the last section, about the possible future developments of this intriguing technology.

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Research progress on photosensitizers for DSSC

Herein, first attempt has been made to utilize fluorene-based dye-sensitized solar cell (DSSCs) dye JK-201 as potential nonlinear optical (NLO) material and for the theoretical designing of novel NLO chromophores JK-D1–JK-D12. DFT/TDDFT calculations were performed to compute the effect of π-linkers and acceptors-steered modulation on electronic, photophysical and NLO properties of JK-201 and JK-D1–JK-D12. Results illustrate that computed λmax (484.74 nm) and experimentally calculated λmax (481 nm) of JK-201 was found in good agreement. Maximum red shifted absorption spectrum was observed in JK-D12 with 599.38 nm. JK-D1–JK-D12 showed narrow energy gap and broader absorption spectrum as compared to JK-201. NBO analysis confirmed the formation of charge separation state due to robust range of electrons/charge transfer from donor to acceptor via π-bridge. Giant NLO response was observed in all compounds. Particularly, JK-D12 displayed surprisingly large 〈α〉 and βtot computed 1376.74 (a.u.) and 405,731.84 (a.u.) respectively. Although literature is flooded with D–π–A compounds investigated for their DSSCs properties, but research reports on their NLO properties and utilization as NLO materials are completely deserted. Our research will open new horizons to explore DSSCs materials for NLO applications. This theoretical framework also exposed that fluorene-substituted chromophores are excellent NLO candidates for modern hi-tech applications.

Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities

Recent progress in dye sensitized solar cell materials and photo-supercapacitors: A review

Herein, eight new donor-π-acceptor organic dyes namely M1–M8 have been theoretically investigated for their potential in optoelectronic properties. The M1–M8 were designed through structural modification of π-conjugated bridge of reference reported molecule IC2. The designed molecules contain Indolo[3,2,1-jk]carbazole as core donor unit and end capped cyanoacrylic acid as acceptor unit. DFT and TDDFT calculations using B3LYP, CAM-B3LYP, ωB97XD and M062X functional were performed to evaluate the photophysical and photovoltaic properties. Results indicate that HOMO–LUMO energy gaps in M1–M8 have been found smaller than IC2. Among all, M7 is a material with lowest energy gap 2.61 eV, red shifted absorption wavelength value 436 nm. Results of the calculated redox potential of the ground state, vertical excitation energy of the dye, oxidation potential of the dye in the excited state, free energy change for electron injection, dye regeneration and open circuit photovoltage and light harvesting efficiency indicates that π-bridges in M1–M8 would show better power conversion efficiency than IC2. Especially, dye M7 with π-bridge 5-(thiazol-5yl)thiazole is found to be the most promising candidate for highly effective DSSCs properties. This theoretical framework may provide new ways for experimentalists to design high-performance DSSCs materials for optoelectronic applications.

Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method

NLO potential exploration for D–π–A heterocyclic organic compounds by incorporation of various π-linkers and acceptor units

Six new dyes based on phenothiazine conjugated to an ethynyl-pyrene moiety are synthesized and characterized. Dye-sensitized solar cells are fabricated using these dyes with and without a co-adsorbent, chenodeoxychloicacid. Simple molecular engineering around the phenothiazine moiety enabled a maximum of 12% photoconversion efficiency with one of the dyes.

Novel ethynyl-pyrene substituted phenothiazine based metal free organic dyes in DSSC with 12% conversion efficiency

The effect of naphthalimide as auxiliary acceptor in the PTz-based dyes for dye-sensitised solar cell (DSSC) application is reported. In this regard, two new organic dyes with N-alkylated phenothiazine (PTz) core were synthesized by substitution of naphthalimide at C-3 of the PTz via triple bond and incorporation of an electron acceptor at C-7 position. Photophysical and electrochemical studies were carried out to assess the performance of the dyes on spectral coverage and to determine the redox energy levels, respectively. Charge distribution and electron transfer process of the optimized dyes were rationalised via theoretical studies. DSSCs fabricated with these dyes showed an optimal efficiency of 4.9 % for a device fabricated with iodide/triiodide electrolyte.

Bhanumathi Nagarajan

Papers

Novel ethynyl-pyrene substituted phenothiazine based metal free organic dyes in DSSC with 12% conversion efficiency

Naphthalimide-phenothiazine based A’-π-D-π-A featured organic dyes for dye sensitized solar cell applications

Blockchain-based smart and secured scheme for question sharing using bee colony optimization based quantum logistic map encryption