Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential

In the current DFT study, seven dimethoxyl-indaceno dithiophene based semiconducting acceptor molecules ( ID1-ID7 ) are designed computationally by modifying the parent molecule ( IDR ). Here, based on a DFT exploration at a carefully selected level of theory, we have compiled a list of the optoelec...

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Bibliographic Details
Published in:RSC advances 2023-01, Vol.13 (7), p.4641-4655
Main Authors: Rashid, Ehsan Ullah, Hadia, N. M. A, Shawky, Ahmed M, Ijaz, Nashra, Essid, Manel, Iqbal, Javed, Alatawi, Naifa S, Ans, Muhammad, Khera, Rasheed Ahmad
Format: Article
Language:English
Subjects:
Chemistry
Circuits
Electron mobility
Hole mobility
Optoelectronics
Photovoltaic cells
Solar cells
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Summary:In the current DFT study, seven dimethoxyl-indaceno dithiophene based semiconducting acceptor molecules ( ID1-ID7 ) are designed computationally by modifying the parent molecule ( IDR ). Here, based on a DFT exploration at a carefully selected level of theory, we have compiled a list of the optoelectronic properties of ID1-ID7 and IDR . In light of these results, all newly designed molecules, except ID5 have shown a bathochromic shift in their highest absorbance ( λ max ). ID1-ID4 , ID6 and ID7 molecules have smaller band gap ( E gap ) and excitation energy ( E x ). IP of ID5 is the smallest and EA of ID1 is the largest among all others. Compared to the parent molecule, ID1-ID3 have increased electron mobility, with ID1 being the most improved in hole mobility. ID4 had the best light harvesting efficiency in this investigation, due to its strongest oscillator. The acceptor molecules' open-circuit voltages ( V OC ) were computed after being linked to the PTB7-Th donor molecule. Fill factor (FF) and normalized V OC of ID1-ID7 were calculated and compared to the parent molecule. Based on the outcomes of this study, the modified acceptors may be further scrutinised for empirical usage in the production of organic solar cells with enhanced photovoltaic capabilities. Seven new small acceptor molecules ( ID1-ID7 ) have been computationally developed to enhance the efficiency of organic solar cells. Different photovoltaic aspects of these newly proposed molecules are estimated and compared with reference molecules.
ISSN:2046-2069
2046-2069
DOI:10.1039/d2ra07957g