The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with $J_{sc}$ of 5.480 mA·cm⁻², $V_{oc}$ of 0.582 V, $\mathsf{\eta }$ of 2.151% larger than R with $J_{sc}$ of 1.826 mA·cm⁻², $V_{oc}$ of 0.547 V, and η of 0.713%. For a better understanding of the photoelectric properties of two molecules and illustrating why the performances of Q is better than R from the micro-level, the UV-VIs spectrum, Fourier transforms infrared (FT-IR) spectrum, and cyclic voltage current characteristics were experimentally investigated. What is more, density functional theory (DFT) and time dependent density functional theory (TD-DFT) have been implemented in theoretical calculation. Based on the calculated results, frontier molecular orbitals (FMOs), charge differential density (CDD), infrared vibration, first hyperpolarizability, projected density orbital analysis (PDOS), electrostatic potential (ESP), and natural bond orbital (NBO) were analyzed. Hole/electron reorganization energies ( ${\lambda }_h/{\lambda }_e$ ), light harvesting efficiency (LHE), fluorescent lifetime (τ), absorption peak, and the vertical dipole moment ( ${\mu }_{normal}$ ) were calculated, and the shift of conduction band edge of a semiconductor (ΔE_CB) has been analyzed, which has a close relationship with $J_{sc}$ and $V_{oc}$ . The results demonstrated that, due to the higher LHE, τ, ${\mu }_{normal}$ , and red-shifted absorption peak, Q has better photoelectric properties than R as a promising sensitizer.

As electron acceptors, non-fullerene molecules can overcome the shortcomings of fullerenes and their derivatives (such as high cost, poor co-solubility, and weak light absorption). The photoelectric properties of two potential non-fullerene polymer solar cells (PSCs) PBDB-T:IF-TN (PB:IF) and PBDB-T:IDT-TN (PB:IDT) are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Based on the optimized structure of the ground state, the effects of the electron donor (D) and electron acceptor (A) (D/A) interfaces PBDB-T/IF-TN (PB/IF) and PBDB-T/IDT-TN (PB/IDT) are studied by a quantum-chemical method (QM) and Marcus theory. Firstly, for two non-fullerene acceptors (NFAs) IF-TN and IDT-TN, the NFA IDT-TN has better optical absorption ability and better electron transport ability than IF-TN. Secondly, for the D/A interfaces PB/IF and PB/IDT, they both have high optical absorption and electron transfer abilities, and PB/IDT has better optical absorption and lower exciton binding energy. Finally, some important parameters (open-circuit voltage, voltage loss, fill factor, and power conversion efficiency) are calculated and simulated by establishing the theoretical model. From the above analysis, the results show that the non-fullerene PSC PB:IDT has better photoelectric characteristics than PB:IF.

Vector correlations of the reaction are studied based on a recent DMBE-SEC PES for the first excited state of NH₂ [J. Phys. Chem. A 114 9644 (2010)] by using a quasi-classical trajectory method. The effects of collision energy and the reagent initial vibrational excitation on cross section and product polarization are investigated for v = 0–5 and j = 0 states in a wide collision energy range (10–50 kcal/mol). The integral cross section could be increased by H₂ vibration excitation remarkably based on the DMBE-SEC PES. The different phenomena of differential cross sections with different collision energies and reagent vibration excitations are explained. Particularly, the NH molecules are scattered mainly in the backward hemisphere at low vibration quantum number and evolve from backward to forward direction with increasing vibration quantum number, which could be explained by the fact that the vibrational excitation enlarges the H–H distance in the entrance channel, thus enhancing the probability of collision between N atom and H atom. A further study on product polarization demonstrates that the collision energy and vibrational excitation of the reagent remarkably influence the distributions of P(θ_r), P(_r), and P(θ_r, _r).