期刊
ENERGY TECHNOLOGY
卷 10, 期 3, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ente.202100751
关键词
benzotriindole; density functional theory; nonfullerene donors; organic solar cells; photovoltaic properties; star-shaped molecules
资金
- Deanship of Scientific Research at King Khalid University Saudi Arabia [R.G.P. 2/ 109/42]
This study develops seven novel star-shaped molecules from experimentally synthesized molecules, and explores their optoelectronic properties through various experiments. These newly developed molecules demonstrate promising potential for high-performance solar cell applications.
The development of novel photovoltaic materials for solar cell applications is a fascinating area of current research. Star-shaped materials with promising photovoltaic features have attracted scientists for boosting the progress of organic solar cells (OSCs). Herein, seven novel star-shaped molecules (DA1-DA7) are developed quantum chemically from the experimentally synthesized BTI(2 T-DCV-Hex)(3) molecule. The open-circuit voltage (V-oc), transition density matrix heat maps, density of state (DOS), overlap DOS, frontier molecular orbital, UV-visible, binding energy (E-b), hole (lambda(h)) and electron (lambda(e)) reorganizational energy, and highest occupied molecular orbital (HOMO)(donor)-lowest unoccupied molecular orbital (LUMO)(PC61BM) charge transfer analysis are performed to explore the optoelectronic properties. Newly developed molecules exhibit promising optoelectronic features with reduced energy gap (2.43-1.97 eV), transition energy (1.89-1.45 eV), lambda(e) (0.00149328-0.00101405 E-h), lambda(h) (0.0066471-0.0028843 E-h), broadened lambda(max) (655-856 nm), and high V-oc (2.07-1.65 V), as compared with reference BTI(2 T-DCV-Hex)(3) values 2.82 eV, 2.28 eV, 0.00176501 E-h, 0.0060877 E-h, and 544 nm, 1.65 V, respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidates when blended with PC61BM film. These eye-catching results recommend the novel star-shaped compounds for future development of high-performance OSCs.
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