Discovery of versatile bat-shaped acceptor materials for high-performance organic solar cells - a DFT approach
Sabir Ali Siddique
Center for Organic Chemistry, School of Chemistry, University of the Punjab, Lahore, Pakistan
Search for more papers by this authorSadia Altaf
Department of Chemistry, University of Sialkot, Sialkot, Pakistan
Search for more papers by this authorEjaz Ahmed
Center for Organic Chemistry, School of Chemistry, University of the Punjab, Lahore, Pakistan
Search for more papers by this authorSabiha Naveed
Center for Organic Chemistry, School of Chemistry, University of the Punjab, Lahore, Pakistan
Search for more papers by this authorMuhammad Bilal Ahmed Siddique
School of Chemistry and Chemical Engineering, Shandong University, Jinan, China
Search for more papers by this authorCorresponding Author
Riaz Hussain
Department of Chemistry, University of Okara, Okara, Pakistan
Correspondence
Riaz Hussain, Department of Chemistry, University of Okara, Okara, 56300, Pakistan.
Email: [email protected]
Xin Liu, State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, 116024, People's Republic of China.
Email: [email protected]
Muhammad Arshad, Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Xin Liu
State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, People's Republic of China
Correspondence
Riaz Hussain, Department of Chemistry, University of Okara, Okara, 56300, Pakistan.
Email: [email protected]
Xin Liu, State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, 116024, People's Republic of China.
Email: [email protected]
Muhammad Arshad, Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan.
Email: [email protected]
Search for more papers by this authorAbdul Rauf
Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, Pakistan
Search for more papers by this authorCorresponding Author
Muhammad Arshad
Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, Pakistan
Correspondence
Riaz Hussain, Department of Chemistry, University of Okara, Okara, 56300, Pakistan.
Email: [email protected]
Xin Liu, State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, 116024, People's Republic of China.
Email: [email protected]
Muhammad Arshad, Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan.
Email: [email protected]
Search for more papers by this authorSabir Ali Siddique
Center for Organic Chemistry, School of Chemistry, University of the Punjab, Lahore, Pakistan
Search for more papers by this authorSadia Altaf
Department of Chemistry, University of Sialkot, Sialkot, Pakistan
Search for more papers by this authorEjaz Ahmed
Center for Organic Chemistry, School of Chemistry, University of the Punjab, Lahore, Pakistan
Search for more papers by this authorSabiha Naveed
Center for Organic Chemistry, School of Chemistry, University of the Punjab, Lahore, Pakistan
Search for more papers by this authorMuhammad Bilal Ahmed Siddique
School of Chemistry and Chemical Engineering, Shandong University, Jinan, China
Search for more papers by this authorCorresponding Author
Riaz Hussain
Department of Chemistry, University of Okara, Okara, Pakistan
Correspondence
Riaz Hussain, Department of Chemistry, University of Okara, Okara, 56300, Pakistan.
Email: [email protected]
Xin Liu, State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, 116024, People's Republic of China.
Email: [email protected]
Muhammad Arshad, Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan.
Email: [email protected]
Search for more papers by this authorCorresponding Author
Xin Liu
State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, People's Republic of China
Correspondence
Riaz Hussain, Department of Chemistry, University of Okara, Okara, 56300, Pakistan.
Email: [email protected]
Xin Liu, State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, 116024, People's Republic of China.
Email: [email protected]
Muhammad Arshad, Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan.
Email: [email protected]
Search for more papers by this authorAbdul Rauf
Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, Pakistan
Search for more papers by this authorCorresponding Author
Muhammad Arshad
Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, Pakistan
Correspondence
Riaz Hussain, Department of Chemistry, University of Okara, Okara, 56300, Pakistan.
Email: [email protected]
Xin Liu, State Key Laboratory of Fine Chemicals, Department of Chemistry, Dalian University of Technology, Dalian, 116024, People's Republic of China.
Email: [email protected]
Muhammad Arshad, Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan.
Email: [email protected]
Search for more papers by this authorFunding information: University of the Punjab; National Natural Science Foundation of China, Grant/Award Numbers: 21573034, 21771029
Summary
To address the growing demand for competent photovoltaic materials, the electronic structure, and optoelectronic properties of eight molecules X1 (thieno[3,2-b]thiophene), X2 (5,5′-bithiazole), X3 (2,2′-bithiophene), X4 (furan), X5 (1H-pyrrole), X6 (furo[3,2-b]furan), X7 (5-(1H-imidazol-5-yl)oxazole), X8 (3H,3′H-4,4′-biimidazole) designed via π-spacer modification were investigated by extensive density functional theory (DFT) based calculations. The calculated HOMO-LUMO energy (Eg) values of these designed molecules are less than alkoxy-substituted benzothiadiazole and a rhodamine end group reference (R, Eg = 2.55 eV), whereas X8 shows the lowest (Eg = 2.17 eV) suggesting a greater charge transfer rate upon blending with donor polymer PTB7-Th. The values of open-circuit voltages for designed molecules are 2.30, 2.52, 2.23, 2.52, 2.37, 2.19, 2.53, and 2.18 V for X1-X8, respectively, where X3, X6, and X8 shown lower voltages than the reference R (2.30 V). Similarly, the 0.13 eV difference of reorganization energy value of X1 compared to reference R, demonstrates higher charge transfer by X1 due to its lower hole mobility. The findings suggest potentially superior performance of organic solar cells (OSCs) fabricated with the designed molecules (X1-X8).
CONFLICT OF INTEREST
There are no conflicts to declare.
Open Research
DATA AVAILABILITY STATEMENT
The data that support the findings of this study are available from the corresponding author upon reasonable request.
Supporting Information
| Filename | Description |
|---|---|
| er8049-sup-0001-supinfo.docxWord 2007 document , 533.4 KB | Data S1 Supporting information. |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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