Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

Abstract

The increasing demand for energy expedited the development of efficient photovoltaic materials. Herein, four triphenylamine based push pull donor materials (D1-D4) have been designed. The optical, electronic, photophysical properties and excited state energy of D1-D4 have been investigated theoretically through DFT calculations at B3LYP/6-31G (d,p) level of theory and compared with reference molecule R. The theoretical study of the designed molecules (D1-D4) and reference molecule R with TDÀ B3LYP/6-31G (d,p) level of theory was carried out both in gaseous and solvent (Chloroform/CPCM) phase to investigate their excited state properties. All the designed molecules D1-D4 exhibited broad and intense absorption peaks in the visible spectrum from 300 nm to 450 nm range with narrow HOMO-LUMO energy gaps as compared to reference R. The dipole moment of designed molecules D1-D4 are higher than reference molecule R in both gas and solvent phase which may help to enhance the photovoltaic stability of organic solar cells devices. The open-circuit voltages V oc of designed molecules, D1-D4 and the reference molecule R compared to PCBM are 0.71 V, 0.66 V, 0.54 V, 0.63 V, and 0.63 V, respectively. The % ETC for designed molecules insolvent as well as in the gas phase is lower than the reference molecule R which enables them to excite rapidly both in gas and solvent phase respectively. The hole and electron transfer mobilities values indicate that the designed molecules have a better electron and hole transport mobility values as compared to reference molecule R. Furthermore, conceptualized molecules are better and thus are recommended to experimentalists for out-looking future developments of solar cells.

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

“…In this study,e xternal reorganizational energy is ignored as it does not contribute significantly and is much smaller.E quations (1) and (2) are helpful for computing the reorganizational energy of holes and electrons. [27][28][29][30]…”

Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

“…Density of states (DOS) analysis has been done to unveil the position of frontier molecule orbitals 17,18,26,[29][30][31][32][33][34] . This analysis is also useful for locating the HOMO and LUMO densities on a molecule.…”

“…The calculations of newly designed solar cells have been done by using Gaussian 09 program and Gauss-View program visualized them. Firstly the reference molecule R optimized by using commands as B3LYP 13 , CAM-B3LYP 14 , MPW1PW91 15 and ωB97XD 16 levels in conjunction with 6-31G(d,p) [17][18][19][20] basis set. By using above mentioned levels calculated the Time-dependent density functional theory (TDDFT) for reference compound to simulate the absorption spectrum.…”

Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells

“…Gaussian 09 suit of program was used for conducting entire calculations, whereas GaussView 5.0 software [33] aids for the featuring of results. Initially, DFT and TDDFT calculations are carried out on reference molecule (R) using four functionals B3LYP, [34] MPW1PW91, [35] CAM-B3LYP, [36] and ωB97XD [37] combined with 6-31G(d,p) [38][39][40][41] basis set. Result of maximum absorption of reference molecule (R) at above-mentioned levels of theory was compared with experimentally recorded maxima of R. After careful evaluation of absorption maxima (λ max ) with reported experimental value, the MPW1PW91 method in conjunction with 6-31G(d,p) basis set was chosen for further computational analysis because of its nearest correspondence with experimental result of reference R. Hence, the simulated data of the absorption spectrum for all designed structures FH1-FH5 obtained at same level MPW1PW91/6-31G(d,p) of theory.…”

“…In addition, valuable literature also suggested that these four functionals with 6-31G(d,p) basis set were extensively used for evaluation of best method with 6-31G (d,p) basis set. [38][39][40][41]44] 3.2 | FMO analysis FMO analysis of R and selected compounds FH1, FH2, FH3, FH4, and FH5 are performed at MPW1PW91 level of theory combined with 6-31G(d,p) basis set. The optimized geometries of designed and reference molecules calculated at same method are shown in Figure 2.…”