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

References

• Jiuqing W, Jun X, Xiaobo C, et al. A review on g-C3N4-based photocatalysts. Appl Surf Sci. 2017;391:72–123.
   Web of Science ®Google Scholar
• Tonda S, Kumar S, Kandula S, et al. Fe-doped and -mediated graphitic carbon nitride nanosheets for enhanced photocatalytic performance under natural sunlight. J Mater Chem A. 2014;2:6772.
   Web of Science ®Google Scholar
• Jing J, Shaowen C, Chenglong H, et al. A comparison study of alkali metal-doped g-C3N4 for visible-light photocatalytic hydrogen evolution. Chinese J Catal. 2017;38(12):1981–1989.
   Web of Science ®Google Scholar
• Durairaj A, Sakthivel T, Obadiah A, et al. Enhanced photocatalytic activity of transition metal ions doped g–C3N4 nanosheet activated by PMS for organic pollutant degradation. J Mater Sci Mater Electron. 2018;29:8201–8209.
   Google Scholar
• Ke W, Qin L, Baoshun L, et al. Sulfur-doped g-C3N4 with enhanced photocatalytic CO2-reduction performance. Appl Catal B-Environ. 2015;176–177:44–52.
   Web of Science ®Google Scholar
• Yunqing Z, Tian W, Tao X, et al. Size effect of Pt co-catalyst on photocatalytic efficiency of g-C3N4 for hydrogen evolution. Appl Surf Sci. 2019;464:36–42.
   Web of Science ®Google Scholar
• Lingling B, Dandan X, Lijing Z, et al. Metal Ni-loaded g-C3N4 for enhanced photocatalytic H2 evolution activity: the change in surface band bending. Phys Chem Chem Phys. 2015;17:29899–29905.
   PubMed Web of Science ®Google Scholar
• Imran M, Uzma M, Fehmida KK, et al. Pd–Ag decorated g-C3N4 as an efficient photocatalyst for hydrogen production from water under direct solar light irradiation. Catal Sci Technol. 2018;8:1183–1193.
   Web of Science ®Google Scholar
• Longbo J, Xingzhong Y, Yang P, et al. Doping of graphitic carbon nitride for photocatalysis: a reveiw. Appl Catal B-Environ. 2017;217:388–406.
   Web of Science ®Google Scholar
• Ismael M, Wu Y. A mini-review on the synthesis and structural modification of g-C3N4-based materials and their applications in solar energy conversion and environmental remediation. Sustain Energy Fuels. 2019;3(11):2907–2925.
   Web of Science ®Google Scholar
• Zhu B, Zhang J, Jiang C, et al. First principle investigation of halogen-doped monolayer g-C3N4 photocatalyst. Appl Catal B-Environ. 2017;207:27–34.
   Web of Science ®Google Scholar
• Lin TJ, Chiu CC. Influence of nonmetal dopants on charge separation of graphitic carbon nitride by time-dependent density functional theory. Phys Chem Chem Phys. 2020;22(2):647–657.
   PubMed Web of Science ®Google Scholar
• Tong T, Bicheng Z, Chuanjia J, et al. Mechanistic insight into the enhanced photocatalytic activity of single-atom Pt, Pd or Au-embedded g-C3N4. Appl Surf Sci. 2018;433:1175–1183.
   Web of Science ®Google Scholar
• Li H, Wu Y, Li L, et al. Adjustable photocatalytic ability of monolayer g-C3N4 utilizing single–metal atom: density functional theory. Appl Surf Sci. 2018;457:735–744.
   Web of Science ®Google Scholar
• Feng Q. Electronic, magnetic and optical properties of transition-metal and hydroxides doped monolayer g-C3N4: a first principles investigation. J Phys Condens Matter. 2020;32:445602.
   PubMed Web of Science ®Google Scholar
• Xu Y, Gao SP. Band gap of C3N4 in the GW approximation. Int J Hydrog Energy. 2012;37(15):11072–11080.
   Web of Science ®Google Scholar
• Zhang L, Jin Z, Lu H, et al. Improving the visible-light photocatalytic activity of graphitic carbon nitride by carbon Black doping. ACS Omega. 2018;3(11):15009–15017.
   PubMed Web of Science ®Google Scholar
• Zhu B, Cheng B, Zhang L, et al. Review on DFT calculation of s-triazine-based carbon nitride. Carbon Energy. 2019;1:32–56.
   Google Scholar
• Grimme S. Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations. J Chem Theory Comput. 2019;15:2847–2862.
   PubMed Web of Science ®Google Scholar
• Pracht P, Bohle F, Grimme S. Automated exploration of the low-energy chemical space with fast quantum chemical methods. Phys Chem Chem Phys. 2020;22:7169–7192.
   PubMed Web of Science ®Google Scholar
• Spicher S, Grimme S. Robust atomistic modeling of materials, organometallic, and biochemical systems. Angew Chem Int Ed. 2020;59:15665.
   PubMed Web of Science ®Google Scholar
• Grimme S, Bannwarth C, Shushkov P. A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for all spd-block elements (Z=1–86). J Chem Theory Comput. 2017;13:1989–2009.
   PubMed Web of Science ®Google Scholar
• Bannwarth C, Ehlert S, Grimme S. GFN2-xTB – An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions. J Chem Theory Comput. 2019;15:1652–1671.
   PubMed Web of Science ®Google Scholar
• Pracht P, Caldeweyher E, Ehlert S, et al. ChemRxiv. 2019, preprint. DOI:10.26434/chemrxiv.8326202.v1.
   Google Scholar
• Grimme S, Hansen A. A practicable real-space measure and visualization of static electron-correlation effects. Angew Chem Int Ed. 2015;54:12308–12313.
   PubMed Web of Science ®Google Scholar
• Bauer CA, Hansen A, Grimme S. The fractional occupation number weighted density as a versatile analysis tool for molecules with a complicated electronic structure. Chem Eur J. 2017;23:6150–6164.
   PubMed Web of Science ®Google Scholar
• Bannwarth C, Grimme S. A simplified time-dependent density functional theory approach for electronic ultraviolet and circular dichroism spectra of very large molecules. Comput Theor Chem. 2014;1040–1041:45–53.
   Web of Science ®Google Scholar
• Tauc J, Grigorovici R, Vancu A. Optical properties and electronic structure of amorphous germanium. Phys Stat Sol B. 1966;15:627–637.
   Google Scholar
• Vodak DT, Kim K, Iordanidis L, et al. Computation of aromatic C3N4 networks and synthesis of the molecular precursor N(C3N3)3Cl6. Chem Eur J. 2003;9:4197–4201.
   PubMed Web of Science ®Google Scholar
• Wang J, Guan Z, Huang J, et al. Enhanced photocatalytic mechanism for the hybrid g-C3N4/MoS2 nanocomposite. J Mater Chem A. 2014;2:7960–7966.
   Web of Science ®Google Scholar
• Pan H, Zhang H, Liu H. Interstitial boron doping effects on the electronic and magnetic properties of graphitic carbon nitride materials. Solid State Commun. 2015;203:35–40.
   Web of Science ®Google Scholar
• Zhu B, Wageh S, Ahmed AA, et al. Adsorption of CO2, O2, NO and CO on s-triazine-based g-C3N4 surface. Catal Today. 2019;335:117–127.
   Web of Science ®Google Scholar
• Wiberg KB. Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron. 1968;24:1083–1096.
   Web of Science ®Google Scholar
• Akurati KK, Vital A, Dellemann JP, et al. Flame-made WO3/TiO2 nanoparticles: relation between surface acidity, structure and photocatalytic activity. Appl Catal B-Environ. 2008;79:53–62.
   Web of Science ®Google Scholar
• Ruan L, Xu G, Gu L, et al. The physical properties of Li-doped g-C3N4 monolayer sheet investigated by the first-principles. Mater Res Bull. 2015;66:156–162.
   Web of Science ®Google Scholar
• Furukawa S, Miyasato T. Quantum size effects on the optical band gap of microcrystalline Si:H. Phys Rev B. 1988;38(8):5726–5729.
   Web of Science ®Google Scholar
• Liu J, Nie Y, Xue W, et al. Size effects on structural and optical properties of tin oxide quantum dots with enhanced quantum confinement. J Mater Res Technol. 2020;9(4):8020–8028.
   Google Scholar
• Yan W, Yan L, Jing C. Impact of doped metals on urea-derived g-C3N4 for photocatalytic degradation of antibiotics: structure, photoactivity and degradation mechanisms. Appl Catal B Environ. 2019;244:475–485.
   Web of Science ®Google Scholar
• Wojtyła S, Śpiewak K, Baran T. Doped graphitic carbon nitride: insights from spectroscopy and electrochemistry. J Inorg Organomet Polym. 2020;30:3418–3428.
   Web of Science ®Google Scholar