Open AccessDensity functional study of the electronic properties of doped C20 fullerene
Author(s) -
M. A. Salem
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1435/1/012068
Subject(s) - density functional theory , fullerene , doping , band gap , materials science , dipole , atomic orbital , hydrogen , dopant , electronic structure , computational chemistry , chemical physics , chemistry , optoelectronics , physics , electron , organic chemistry , quantum mechanics
Density functional theory calculations have been performed for structures, stability and electronic properties of C 20 fullerene doped by hydrogen, fluorine, and chloride atoms. Doping provides efficient tuning of frontier orbitals and electronic distribution in the pristine C 20 . Dipole moment, HOMO and LUMO energies as well as energy gaps were calculated and analysed. Hydrogen and chlorine dopants provide the minimal value of the energy gap. Based on presented results, on can chose appropriate radical to achieve the desired value of the band gap, needed for concrete solar cell systems or nanoelectronic devices.