A theoretical study on the influence of non-metal (B, C, N, O, F) doping on the electronic and optical properties of graphitic carbon nitride (g-C3N4)

Nguyen Thi Thu Ha; Nguyen Ngoc Ha

doi:10.51316/jca.2020.052

Authors

Nguyen Thi Thu Ha Faculty of Chemistry, Hanoi National University of Education
Nguyen Ngoc Ha Faculty of Chemistry, Hanoi National University of Education

DOI:

https://doi.org/10.51316/jca.2020.052

Keywords:

g-C3N4, non-metal, electronic structures, optical properties, GFN-xTB

Abstract

A robust and accurate tight-binding quantum chemical method (GFN2-xTB) was performed to study the electronic and optical properties of graphitic carbon nitride (g-C₃N₄) and g-C₃N₄ modified with non-metal atom (B, C, N, O, F). The vertical ionization potential, electron affinity and global electrophilicity indexes were calculated and analyzed. The obtained results show that the doping of B, C, N, O or F atom onto the surface g-C₃N₄ is favorable in terms of formation energy. The introduction of non-metal atoms raises the Lewis acidity of g-C₃N₄. The calculated UV-VIS spectra show that the doping of non-metal atoms increases the absorption intensity of visible light compared to the pure g-C₃N₄.

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