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Designing of cyanobenzene based small molecules with suitable photovoltaic parameters for organic solar cells
Author(s) -
Khan Memoona,
Jilani Faiza,
Ayub Amna,
Naseem Zubera,
Ayub Ali Raza,
Mahr Muhammad Shabir,
Iqbal Javed
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26673
Subject(s) - triphenylamine , organic solar cell , acceptor , molecule , open circuit voltage , solar cell , photovoltaic system , marcus theory , materials science , polymer solar cell , chemistry , thiophene , photochemistry , computational chemistry , optoelectronics , polymer , voltage , organic chemistry , physics , electrical engineering , quantum mechanics , reaction rate constant , kinetics , condensed matter physics , engineering
In this research work, a theoretical analysis of the photovoltaic properties of nonfullerene organic solar cells is performed. Four molecules have been designed by incorporating different donor units around the central cyanobenzene based acceptor core through thiophene spacer by mimicking the structure of R . DFT and TD‐DFT have been used to explore the following properties of solar cell material: opto‐electronic properties, reorganization energy, transition density matrix, and open circuit voltage. The designed molecules have side groups triphenylamine ( M1 ), 2‐(5‐(4 [diphenylamino]phenyl) thiophen‐2‐yl) acrylonitrile ( M2 ), 4‐(5‐(ethynylthiophen‐2‐yl)‐ N , N ‐diphenylaniline ( M3 ), and 4‐(benzo[c][1,2,5]thiadiazol‐4‐yl)‐ N , N ‐diphenylaniline ( M4 ). Among all the designed molecules, M4 has shown bathochromic shift with λ max 663 nm due to extended conjugation between end‐capped donor units and central electron‐deficient core. Similarly, among all of the designed molecules M4 also shown lower mobility of electron ( λ e ) and hole ( λ h ) which are 0.0047 and 0.0050 eV, respectively, that are also comparable to R . The lower reorganization energy of M4 exhibits the higher transfer of charge among all other designed molecules. Moreover, the open circuit voltage of M4 was 1.56 eV according to that of PC61BM acceptor. Results showed that designed Acceptor‐π spacer‐Donor molecule opened a new pathway for the solar cell material with modified and advanced properties.