Quantum chemical computation ofn-type semiconductorbased on fluorinated anthracene for organic solar cell applications
Ankit Kargeti1*, Gulshan Sharma1, Arijit Maitra1, Amarnath Bheemaraju1, Tabish Rasheed1
1*School of Engineering and Technology, BML Munjal University, 67th Km Stone, NH-8, Sidhrawali, Gurugram, Haryana, India-123413.
*Corresponding Author: Email id: ankitkargeti[at]gmail.com, Contact no. - +91-8057069807
Self-consistent fieldlinear combination of atomic orbital-molecular orbital(LCAO-MO) approach is used to carry out theoretical calculations on fluorinated anthracene. The focus of present calculations is to elucidate the electron accepting propertiesarising from fluorination of anthracene. Firstly, density functional theory (DFT) with B3LYP functional (method)is used to optimize the molecular structure using the Gaussian 16Wsoftware package. Various properties including electron affinity, ionization potential, dipole moment, IR, Raman and electronicspectra have been calculated for the optimized molecular structure. In addition, electronic properties (HOMO, LUMO and energy band gap) of the molecule in gas phase have been compared with fullerene based derivative PC61BM. Secondly, TD-DFT calculation is used to determine oscillator strength of possible electronic transitions occurring between ground and excited states. Fluorination of anthracene improves the electron withdrawing nature of whole molecular complex. This theoretical study reveals that these molecule has a potential to realize better charge transfer efficiency and to obtain higher efficient organic solar cells.
Keywords: Density functional theory (DFT), Anthracene, HOMO-LUMO gap.
References:
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