Computational investigation on the geometry and electronic structures and absorption spectra of metal-porphyrin-oligo- phenyleneethynylenes-[60] fullerene triads

Effect of regio-specific arylamine substitution on novel π-extended zinc salophen complexes: density functional and time-dependent density functional study on DSSC applications

“…S4b †). Additionally, the relative low-cost time-dependent ZINDO calculation 67,68 on compound ZSHH were also tested with and without solvation model. Overestimation of excitation energy and absorption intensity was observed for charge-transfer and local-excitations peaks, respectively, compared to experimental results (Fig.…”

Synthesis, characterization, antimicrobial, molecular docking simulation, and antitumor assays of nanometric complexes based on new thiazole Schiff base derivative

“…Studying the thermal degradation of metal compounds helps to understand how they coordinate 53,54 . Thermograms of the metal complexes under study depicting the rate of mass loss over time and temperature are apparent in Figure 3.…”

An analytical model for organic bulk heterojunction solar cells based on Saha equation for exciton dissociation

“…At last, we give some calculations and analysis about the relationship between ab initio calculated band gap E g and the performance parameters V oc , J sc , FF and P ef . Rezvani et al 57 and Moghim et al 58 adopted DFT and time-dependent semiempirical (TD-ZNIDO/S) methods to investigate the ground-state geometries, electronic structures and excited state properties, as well as the HOMO–LUMO energy levels (or E g ) and absorption spectra of various triad systems and compounds. We predicted V oc , J sc , FF and P ef for 15 compounds by using the OSC model in this work and ab initio E g and absorption spectra of Moghim et al 58 Other input parameters required for the calculations are given in the title of Table 2 and are based on optimized values in Table 1.…”

“…Rezvani et al 57 and Moghim et al 58 adopted DFT and time-dependent semiempirical (TD-ZNIDO/S) methods to investigate the ground-state geometries, electronic structures and excited state properties, as well as the HOMO–LUMO energy levels (or E g ) and absorption spectra of various triad systems and compounds. We predicted V oc , J sc , FF and P ef for 15 compounds by using the OSC model in this work and ab initio E g and absorption spectra of Moghim et al 58 Other input parameters required for the calculations are given in the title of Table 2 and are based on optimized values in Table 1. Table 2 shows that the sequence of J sc from high to low is as follows: M3 > M15 > M12 > M7 > M8 > M2 > M10 > M11 > M13 > M14 > M6 > M9 > M4 > M5 > M1.…”

“…When aiming to realize higher performance OSCs, one should decrease six material parameters, including the energetic disorder s, exciton mass m x / m 0 , deep level impurity concentration N t , the ratios of electron and hole mobilities m 0n /m 0p , densities of states for electrons and holes N 0n /N 0p , and the ratio of potential barriers at the anode Table 2 Predicted performance parameters for 15 devices with ab initio E g and absorption spectra of active layers. 58 Other parameters are taken as following values for all devices, T = 300 K, P in = 1000 W m À2 , e r = 3, t x = 300 ps, g = 2 Â 10 7 , L = 100 (nm), s = 0.05 (eV), N 0 = 1 Â 10 26 (m À3 ), N t = 1 Â 10 20 (m À3 ), a = 0.2 (nm), W an = 0.15 (eV), W cat = 0.15 (eV), m n0 = 1 Â 10 3 (m 2 V À1 s À1 ), m p0 = 5 Â 10 2 (m 2 V À1 s À1 ), m x /m 0 = 0. and cathode W an /W cat . The performance parameters of 15 triad compounds are calculated by using ab initio E g and absorption spectra from the literature along with other input parameters taken from previous optimized values, and the efficiency of two compounds was found to exceed 35%.…”