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Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole‐ and Dithiophene‐Based Donor Materials for Organic Solar Cells
Author(s) -
Manzoor Farah,
Iqbal Javed,
Zara Zeenat,
Eliasson Bertil,
Mahr Muhammad Shabir,
Ayub Khurshid
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201703086
Subject(s) - homo/lumo , acceptor , molecule , organic solar cell , excited state , materials science , absorption spectroscopy , crystallography , absorption (acoustics) , electron acceptor , electron donor , chemistry , polymer , photochemistry , atomic physics , organic chemistry , physics , optics , catalysis , composite material , condensed matter physics
Six Acceptor‐Donor‐Acceptor (A−D−A) types molecules with dimethyl dithieno[3, 2‐b:2′,3′‐d]silole)−2,6‐diyl (DTS) (M 1 ‐M 3 ) and dimethyl cyclopenta [2, 1‐b;3,4‐b]‐dithiophene (CPDT) (M 4 ‐M 6 ) core flanged by different acceptor units through methylthiophene bridge are evaluated as donor materials for photovoltaic applications. The photovoltaic properties of M 1 ‐M 3 and M 4 ‐M 6 are compared with standard R a R c and R b ,R d respectively. Geometry optimization was performed with CAM−B3LYP/6‐31G (d) level of theory. TD‐CAM−B3LYP has been employed for the estimation of excited state properties of the molecules. M 1 , M 2 , M 3 and M 4 , M 5 , M 6 symbolized suitable frontier molecular orbital's (FMO's) energy levels with broad absorption spectra. The electron withdrawing substituents impart red shift in absorption spectra along with good consistancy of designed donor molecules. Reorganization energies of donor molecules ( M 1 ‐M 6 ) showed ideal properties of charge mobility. M 1 and M 4 illustrated lowest λe values as compared to λ h , thus dictated that designed donor molecules are of good choice for their electron donating ability. Furthermore, M 2 and M 6 demonstrated shortest Eg of 3.7 and 3.72 eV among HOMO and LUMO energy levels.