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The development of novel photovoltaic materials for solar cell applications is a fascinating area of current research. Star‐shaped materials with promising photovoltaic features have attracted scientists for boosting the progress of organic solar cells (OSCs). Herein, seven novel star‐shaped molecules (DA1‐DA7) are developed quantum chemically from the experimentally synthesized BTI(2 T‐DCV‐Hex)3 molecule. The open‐circuit voltage (Voc), transition density matrix heat maps, density of state (DOS), overlap DOS, frontier molecular orbital, UV−visible, binding energy (Eb), hole (λh) and electron (λe) reorganizational energy, and highest occupied molecular orbital (HOMO)donor−lowest unoccupied molecular orbital (LUMO)PC61BM charge transfer analysis are performed to explore the optoelectronic properties. Newly developed molecules exhibit promising optoelectronic features with reduced energy gap (2.43−1.97 eV), transition energy (1.89−1.45 eV), λe (0.00149328−0.00101405 Eh), λh (0.0066471−0.0028843 Eh), broadened λmax (655−856 nm), and high Voc (2.07−1.65 V), as compared with reference BTI(2 T‐DCV‐Hex)3 values 2.82 eV, 2.28 eV, 0.00176501 Eh, 0.0060877 Eh, and 544 nm, 1.65 V, respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidates when blended with PC61BM film. These eye‐catching results recommend the novel star‐shaped compounds for future development of high‐performance OSCs. [ABSTRACT FROM AUTHOR]

Development of novel materials for organic solar cells is a booming area of current research. Fused-ring electron accepters are the potential agents of revolution in organic photovoltaic devices and revealing high efficiency in organic solar cells. This study highlights the novel quad-rotor-shaped molecules as first example of efficient fused-ring non-fullerene acceptor materials with proficient photovoltaic parameters for their utilization in high-performance organic solar cells. First time, eight quad-rotor-shaped fused-ring electron accepters (QRFR-1–QRFR-8) are developed via modulating end-caps of experimentally synthesized (BFTT-TN) molecule (QRFR). Optoelectronic properties of proposed molecules are determined using frontier molecular orbitals (FMO), UV–Visible, density of state (DOS), overlap DOS (ODOS), transition density matrix (TDM) heat maps, open circuit voltage (Voc), binding energies (Eb), reorganization energy of electron (λe), hole (λh), charge transfer analysis, and compared with reference QRFR. All proposed fused-ring electron accepters disclose less energy gap and λmax in near IR region than QRFR after end-capped engineering. Highest Voc with respect to HOMOPM6–LUMOacceptor is found 1.66 V in QRFR-6 than QRFR (1.63 V). Eb values of QRFR-1–QRFR-8 are found better and comparable with QRFR. The λe is found smaller than QRFR in all molecules except QRFR-5. The proposed quad-rotor-shaped molecules exhibit proficient photovoltaic features and can serve as best candidate for organic solar cells when blended with PM6 film. This study not only enlightens the researchers to use end-capped reforms as effective tactic for designing materials, but also provides novel quad-rotor-shaped materials to experimentalist for synthesis and their usage in future application of organic solar cells. [ABSTRACT FROM AUTHOR]

Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c′]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (ΔΕ) in the range of 2.17–2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher λmax values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54–1.78 V) in accordance with HOMOdonor–LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of λe(0.00285–0.00370 Eh) and λh(0.00847–0.00802 Eh) than BDD-IN [λe(0.00700 Eh) and λh(0.00889 Eh)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility. [ABSTRACT FROM AUTHOR]

The global need for renewable sources of energy has compelled researchers to explore new sources and improve the efficiency of the existing technologies. Solar energy is considered to be one of the best options to resolve climate and energy crises because of its long-term stability and pollution free energy production. Herein, we have synthesized a small acceptor compound (TPDR) and have utilized for rational designing of non-fullerene chromophores (TPD1–TPD6) using end-capped manipulation in A2–A1–D–A1–A2 configuration. The quantum chemical study (DFT/TD-DFT) was used to characterize the effect of end group redistribution through frontier molecular orbital (FMO), optical absorption, reorganization energy, open circuit voltage (Voc), photovoltaic properties and intermolecular charge transfer for the designed compounds. FMO data exhibited that TPD5 had the least ΔE (1.71 eV) with highest maximum absorption (λmax) among all compounds due to the four cyano groups as the end-capped acceptor moieties. The reorganization energies of TPD1–TPD6 hinted at credible electron transportation due to the lower values of λe than λh. Furthermore, open circuit voltage (Voc) values showed similar amplitude for all compounds including parent chromophore, except TPD4 and TPD5 compounds. These designed compounds with unique end group acceptors have the potential to be used as novel fabrication materials for energy devices. [ABSTRACT FROM AUTHOR]

Making contribution to the development of novel photovoltaic materials for solar cell applications, we rationally developed six novel vinylbenzene based planar donor-π-acceptor (D-π-A) compounds. Optoelectronic properties of developed molecules are determined using frontier molecular orbital (FMO), UV–Visible, density of state (DOS), transition density matrix (TDM) heat map, open circuit voltage (Voc), binding energies (E b), reorganization energy of electron (λ e), hole (λ h), charge transfer analysis and compared with reference DVB-T-ID. Donor group modifications effectively contributed to augment photovoltaic features in all developed compounds. Developed molecules are found with reduced energy gap (2.566–1.805 eV), broaden absorption wavelength (548.09–800.36 nm) and small transition energy (2.262–1.549 eV) as compared to reference DVB-T-ID values 2.819 eV, 492.84 nm and 2.515 eV respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidate when blended with PC 61 BM film. Optoelectronic features of all developed molecules especially D5 is ascertained eye-catching as compared to DVB-T-ID , hence recommended for future solar cell applications. [Display omitted] • Six vinylbenzene based planar D-π-A photovoltaic compounds are designed by donor group modifications. • The optoelectronic properties were studied in detail using DFT and TDDFT calculations. • FMO, UV–Visible, DOS, ODOS, TDM, Voc, reorganization energy of electron and hole, binding energy and charge transfer analysis are performed. • All vinylbenzene based investigated molecules exhibited remarkable optoelectronic properties. • Investigated molecules are recommended for future solar cell applications. [ABSTRACT FROM AUTHOR]

• Synthesis of novel thiosemicarbazones by using furfural and substituted thiosemicarbazide. • Characterization of novel compounds were done through UV–Vis, IR and NMR spectroscopy. • Natural bonding orbital (NBO) properties indicated the stability of compounds. • Frontier molecular orbital energies and MEPs were calculated. • Exploration of NLO properties were performed. A facile condensation reaction between thiosemicarbazide and furfural was accomplished to synthesize thiosemicarbazone derivatives: TMOH, FMOH, TMEH, FMEH, DCFH and DCMH with good yields as 73%, 70%, 72%,71%, 74% and 74%, respectively. They were characterized by spectroscopic techniques as UV–Vis, FT-IR, 1H and 13CNMR. Furthermore, density functional theory (DFT) analysis was performed by applying M06 level with 6–311G(d,p) basis set for geometry optimization, natural bond orbitals (NBOs), linear and nonlinear optical (NLO) and vibrational analyses. Time-dependent DFT applying M06/6–311G(d,p) level of theory was used for computing frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and UV–Vis analyses. Experimental values of vibrational wave number and λ max values were seen in good correspondence with the DFT-based results. NBO investigation revealed that title compounds were found with prominent hyper-conjugative interactions having stabilization energies as 57.72, 62.66, 59.95, 58.54, 63.59 and 45.6 kcal/mol , respectively, which are probably the main reasons for their stability. The descending order of E gap was found as DCMH > DCFH > TMOH > TMEH > FMEH > FMOH. Therefore, FMOH , exhibiting the smallest energy gap of 4.416 eV , can be regarded as an efficiently polarized structure, possessing a high capacity for electron transfer. MEP analysis describes the involvement of various reaction sites in chemical reactivity, at different portions of spread electronic cloud over the molecule. The decrease in values of 〈 α〉 for title compounds are found as DCFH > DCMH > FMOH > TMOH > FMEH > TMEH. Moreover, β tot values are found with this order DCFH > DCMH > TMOH > TMEH > FMEH > FMOH. It can be seen that DCMH exhibits a larger NLO response with 〈 α〉 and β tot figured as 300.51 and 2614.07 a.u. , respectively. [ABSTRACT FROM AUTHOR]