Impact of Cyano and Fluorine Group Functionalization on the Optoelectronic and Photovoltaic Properties of Donor-Acceptor-π-Acceptor Benzothiadiazole Derived S mall Molecules: A D FT a nd TD-DFT S tudy
(주)코리아스칼라
- 최초 등록일
- 2023.08.14
- 최종 저작일
- 2023.06
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서지정보
ㆍ발행기관 : 한국재료학회
ㆍ수록지정보 : 한국재료학회지 / 33권 / 6호
ㆍ저자명 : Prabhat Gautam, Anurag Gautam, Neeraj Kumar
목차
1. Introduction
2. Materials and Methods:Computational Investigation
3. Results and Discussion
3.1. Frontier molecular orbitals and electronic properties
3.2. Photovoltaic properties
3.3. Absorption properties
4. Conclusion
영어 초록
Solar cells based on p-conjugated donor-acceptor (D-A) organic molecular systems are a promising alternative to conventional electrical energy generation. D-A molecular systems, which have a triphenylamine (TPA) moiety linked with a benzothiadiazole (BTD) moiety, open the potential development of new small molecule donors for bulk heterojunction (BHJ) solar cells. Here, a series of donor-acceptor-π-acceptor (D-A-π-A) small molecule donors (SMD) derived from triphenylamine (TPA) donor and benzothiadiazole (BTD) acceptor building blocks, were designed for BHJ organic solar cells. The small molecule donors SMD1-4 were studied using density functional theory (DFT) and time dependent-DFT (TDDFT) methods, to understand the effect of cyano and fluorine group functionalization on their properties. The effect of structure alteration by cyano and fluorine group functionalization on the optoelectronic properties, the calculated highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO gaps were theoretically explored. The Voc (open-circuit photovoltage) and fill factor (FF) for SMD1-4 were obtained with a PC71BM acceptor, which showed that these organic small molecules are potential small molecule donors for organic bulk heterojunction solar cells.
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