Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study. Issue 3 (11th January 2023)

• Record Type: Journal Article
• Authors: Rani, Mafia; Hadia, N. M. A.; Shawky, Ahmed M.; Mehmood, Rana Farhat; Hameed, Shanza; Zahid, Saba; Iqbal, Javed; Alatawi, Naifa S.; Ahmed, Asma; Khera, Rasheed Ahmad
• Is Part Of: RSC advances. Volume 13:Issue 3(2023)
• Page Start: 1640
• Page End: 1658
• Publication Date: 2023-01-11
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d2ra07291b
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The investigated non-fullerene acceptor molecules TM1, TM2, TM3, TM4, TM5, TM6, and TM7 that are fashioned by making alterations at the terminal position of reference molecule TMR demonstrate significant absorption in the visible region. Abstract : To boost the photovoltaic attributes of organic photovoltaic cells, seven dithienyl diketopyrropopyrrole (TDPP) donor-based A-π-D-π-A (acceptor-bridge-donor-bridge-acceptor) type molecules (TM1–TM7 ) were formulated by modifying the electron accepting ends of the reference molecule (TMR ). Optical and quantum chemical parameters of seven synthesized molecules were investigated using density functional theory with the MPW1PW91/6-31G(d, p) functional. Several parameters that can be used to measure and improve the efficiency of solar cells have been analyzed and summed up. These parameters include binding energy of exciton, excitation energy of electron, reorganization energies, dipole moment, molecular electrostatic potential, charge mobility, wavelength of maximum absorption, open circuit voltage, short circuit current, fill factor, density of states, transition density matrices, as well as iso-surface and non-covalent interactions. Thus, all of our proposed structures are perceived to be superior to the reference in terms of the maximum possible solar energy yield in solar cells with bulk heterojunctions, as determined by analyses of our designed molecules for the aforementioned parameters.