Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule

Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule

In this paper, a systematic study of the electronic, optical, thermodynamic, optoelectronic, and nonlinear optical properties with RHF, B3LYP, wB97XD and BPBE methods using the cc-pVDZ basis set have been described to investigate the influence of fluorine (F) atom, which is an electron donor, on the...

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Bibliographic Details
Main Authors: L. Fomekong Tsague, G.W. Ejuh, A. Teyou Ngoupo, Y. Tadjouteu Assatse, R.A. Yossa Kamsi, M.T. Ottou Abe, J.M.B. Ndjaka
Format: Article
Language:English
Published: Elsevier 2023-09-01
Series:Heliyon
Subjects:
Doped circumanthracene
Optoelectronic
Photonic
Organic solar cell
Internal reorganization energy
Online Access:http://www.sciencedirect.com/science/article/pii/S240584402306855X

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http://www.sciencedirect.com/science/article/pii/S240584402306855X

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