Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs
As electron acceptors, non-fullerene molecules can overcome the shortcomings of fullerenes and their derivatives (such as high cost, poor co-solubility, and weak light absorption). The photoelectric properties of two potential non-fullerene polymer solar cells (PSCs) PBDB-T:IF-TN (PB:IF) and PBDB-T:...
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doaj-9f77698dd4da47acb2b948bb8bf4ac3c2020-11-25T02:10:47ZengMDPI AGPolymers2073-43602019-06-0111695810.3390/polym11060958polym11060958Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCsQiuchen Lu0Ming Qiu1Meiyu Zhao2Zhuo Li3Yuanzuo Li4College of Science, Northeast Forestry University, Harbin 150040, ChinaCollege of Science, Northeast Forestry University, Harbin 150040, ChinaSchool of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, ChinaCollege of Science, Northeast Forestry University, Harbin 150040, ChinaCollege of Science, Northeast Forestry University, Harbin 150040, ChinaAs electron acceptors, non-fullerene molecules can overcome the shortcomings of fullerenes and their derivatives (such as high cost, poor co-solubility, and weak light absorption). The photoelectric properties of two potential non-fullerene polymer solar cells (PSCs) PBDB-T:IF-TN (PB:IF) and PBDB-T:IDT-TN (PB:IDT) are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Based on the optimized structure of the ground state, the effects of the electron donor (D) and electron acceptor (A) (D/A) interfaces PBDB-T/IF-TN (PB/IF) and PBDB-T/IDT-TN (PB/IDT) are studied by a quantum-chemical method (QM) and Marcus theory. Firstly, for two non-fullerene acceptors (NFAs) IF-TN and IDT-TN, the NFA IDT-TN has better optical absorption ability and better electron transport ability than IF-TN. Secondly, for the D/A interfaces PB/IF and PB/IDT, they both have high optical absorption and electron transfer abilities, and PB/IDT has better optical absorption and lower exciton binding energy. Finally, some important parameters (open-circuit voltage, voltage loss, fill factor, and power conversion efficiency) are calculated and simulated by establishing the theoretical model. From the above analysis, the results show that the non-fullerene PSC PB:IDT has better photoelectric characteristics than PB:IF.https://www.mdpi.com/2073-4360/11/6/958non-fullerene polymer solar cellsnon-fullerene acceptorsmall moleculesDFTD/A interfacevoltage lossfill factor |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Qiuchen Lu Ming Qiu Meiyu Zhao Zhuo Li Yuanzuo Li |
spellingShingle |
Qiuchen Lu Ming Qiu Meiyu Zhao Zhuo Li Yuanzuo Li Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs Polymers non-fullerene polymer solar cells non-fullerene acceptor small molecules DFT D/A interface voltage loss fill factor |
author_facet |
Qiuchen Lu Ming Qiu Meiyu Zhao Zhuo Li Yuanzuo Li |
author_sort |
Qiuchen Lu |
title |
Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs |
title_short |
Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs |
title_full |
Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs |
title_fullStr |
Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs |
title_full_unstemmed |
Modification of NFA-Conjugated Bridges with Symmetric Structures for High-Efficiency Non-Fullerene PSCs |
title_sort |
modification of nfa-conjugated bridges with symmetric structures for high-efficiency non-fullerene pscs |
publisher |
MDPI AG |
series |
Polymers |
issn |
2073-4360 |
publishDate |
2019-06-01 |
description |
As electron acceptors, non-fullerene molecules can overcome the shortcomings of fullerenes and their derivatives (such as high cost, poor co-solubility, and weak light absorption). The photoelectric properties of two potential non-fullerene polymer solar cells (PSCs) PBDB-T:IF-TN (PB:IF) and PBDB-T:IDT-TN (PB:IDT) are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT). Based on the optimized structure of the ground state, the effects of the electron donor (D) and electron acceptor (A) (D/A) interfaces PBDB-T/IF-TN (PB/IF) and PBDB-T/IDT-TN (PB/IDT) are studied by a quantum-chemical method (QM) and Marcus theory. Firstly, for two non-fullerene acceptors (NFAs) IF-TN and IDT-TN, the NFA IDT-TN has better optical absorption ability and better electron transport ability than IF-TN. Secondly, for the D/A interfaces PB/IF and PB/IDT, they both have high optical absorption and electron transfer abilities, and PB/IDT has better optical absorption and lower exciton binding energy. Finally, some important parameters (open-circuit voltage, voltage loss, fill factor, and power conversion efficiency) are calculated and simulated by establishing the theoretical model. From the above analysis, the results show that the non-fullerene PSC PB:IDT has better photoelectric characteristics than PB:IF. |
topic |
non-fullerene polymer solar cells non-fullerene acceptor small molecules DFT D/A interface voltage loss fill factor |
url |
https://www.mdpi.com/2073-4360/11/6/958 |
work_keys_str_mv |
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