Insight on the structural, electronic and optical properties of Zn, Ga-doped/dual-doped graphitic carbon nitride for visible-light applications.

Autor: Ali B; Department of Physics, University of Okara, Okara, Pakistan., Siddique SA; Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan., Ahmed Siddique MB; School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, China., Ullah S; Department of Physics, University of Okara, Okara, Pakistan., Ali MA; Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan., Rauf A; Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan., Kamran MA; Department of Physics, University of Okara, Okara, Pakistan. Electronic address: m.kamran@uo.edu.pk., Arshad M; Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus, Bahawalpur, 63100, Pakistan. Electronic address: muhammad.arshad@iub.edu.pk.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2023 Dec; Vol. 125, pp. 108603. Date of Electronic Publication: 2023 Aug 17.
DOI: 10.1016/j.jmgm.2023.108603
Abstrakt: The density functional theory (DFT) was applied for the first time to study the doping and co-doping of Ga and Zn metals on graphitic carbon nitride (g-C 3 N 4 ). The doping of these metal impurities into g-C 3 N 4 leads to a significant decrease in the bandgap energy. Moreover, the co-doping leads to even lower bandgap energy than either individual Zn or Ga-doped g-C 3 N 4 . The theoretical electronic and optical properties including the density of state (DOS), energy levels of the frontier orbital, excited state lifetime, and molecular electrostatic potential of the doped and co-doped g-C 3 N 4 support their application in UV-visible light-based technologies. The quantum mechanical parameters (energy band gap, binding energy, exciton energy, softness, hardness) and dipole moment exhibit higher values (ranging from 1.36 to 4.94 D) compared to the bare g-C 3 N 4 (0.29 D), indicating better solubility in the water solvent. The time-dependent DFT (TD-DFT) calculations showed absorption maxima in between the UV-Vis region (309-878 nm). Additionally, charge transfer characteristics, transition density matrix (TDM), excited state lifetime and light harvesting efficiency (LHE) were investigated. Overall, these theoretical studies suggest that doped and co-doped g-C 3 N 4 are excellent candidates for electronic semiconductor devices, light-emitting diodes (LEDs), solar cells, and photodetectors.
Competing Interests: Declaration of competing interest The authors declare no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2023 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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