Understanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C3N4: a theoretical study. Issue 1 (2nd January 2021)

• Record Type: Journal Article
• Authors: Nguyen, Thi Thu Ha; Le, Minh Cam; Ha, Nguyen Ngoc
• Is Part Of: Molecular simulation. Volume 47:Issue 1(2021)
• Page Start: 10
• Page End: 17
• Publication Date: 2021-01-02
• Subjects: GFN-xTB -- g-C3N4 -- GEI -- FOD -- band gap; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2020.1858078
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: Semi-empirical tight-binding-based quantum chemistry method (GFN2-xTB) has been done to study the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of monolayer corrugated graphitic carbon nitride (g-C3 N4 ). Based on the calculated formation energy and population analysis, we showed that the metal atom is chemically bound to the g-C3 N4 surface. The metal doping reduces the vertical ionisation potential and raises the electron affinity and Lewis acidity of g-C3 N4 . The metal-doped g-C3 N4 systems have lower band gap than that of pristine g-C3 N4 which is attributed to the electron donating from the metal atom to g-C3 N4 . Analysis of the lowest unoccupied molecular orbital and the highest occupied molecular orbital shows that for the Fe- and Ag-doped g-C3 N4 systems the separation of photo-generated electron–hole pairs is efficient, resulting in the enhancement of photo-catalytic activity.