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Articles

Understanding the influence of single metal (Li, Mg, Al, Fe, Ag) doping on the electronic and optical properties of g-C3N4: a theoretical study

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Pages 10-17 | Received 30 Aug 2020, Accepted 22 Nov 2020, Published online: 16 Dec 2020
 

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-C3N4). Based on the calculated formation energy and population analysis, we showed that the metal atom is chemically bound to the g-C3N4 surface. The metal doping reduces the vertical ionisation potential and raises the electron affinity and Lewis acidity of g-C3N4. The metal-doped g-C3N4 systems have lower band gap than that of pristine g-C3N4 which is attributed to the electron donating from the metal atom to g-C3N4. Analysis of the lowest unoccupied molecular orbital and the highest occupied molecular orbital shows that for the Fe- and Ag-doped g-C3N4 systems the separation of photo-generated electron–hole pairs is efficient, resulting in the enhancement of photo-catalytic activity.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) [grant number 05/2018/TN].

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