Open AccessA 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)
Author(s) -
Hà Nguyễn Thị Thu,
Ha Nguyen Ngoc
Publication year - 2020
Publication title -
xúc tác và hấp phụ
Language(s) - English
Resource type - Journals
ISSN - 0866-7411
DOI - 10.51316/jca.2020.052
Subject(s) - graphitic carbon nitride , metal , doping , atom (system on chip) , materials science , electronic structure , carbon atom , ionization energy , carbon fibers , nitride , absorption (acoustics) , absorption spectroscopy , electron affinity (data page) , ionization , analytical chemistry (journal) , chemistry , computational chemistry , nanotechnology , molecule , ring (chemistry) , ion , physics , photocatalysis , composite number , optics , optoelectronics , organic chemistry , computer science , composite material , embedded system , layer (electronics) , metallurgy , catalysis
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.