Graphitic carbon nitride is a stable and distinct two dimensional carbon-based polymeric semiconductor with remarkable potentials in organic pollutants degradation, chemical sensors, the reduction of CO2, water splitting and other photocatalytic applications. Efficient utilization of this material is hampered by the nature of its band gap and the rapid recombination of electron-hole pairs. Heteroatom incorporation due to doping alters the symmetry of the semiconductor and has been among the adopted strategies to tailor the band gap for enhancing the visible-light harvesting capacity of the material. Electron modulation and enhancement of reaction active sites due to doping as evident from the change in specific surface area of doped graphitic carbon nitride is employed in this work for modeling the associated band gap using hybrid genetic algorithm-based support vector regression (GSVR) and extreme learning machine (ELM). The developed GSVR performs better than ELM-SINE (with sine activation function), ELM-TRANBAS (with triangular basis activation function) and ELM-SIG (with sigmoid activation function) model with performance enhancement of 69.92%, 73.59% and 73.67%, respectively, on the basis of root mean square error as a measure of performance. The four developed models are also compared using correlation coefficient and mean absolute error while the developed GSVR demonstrates a high degree of precision and robustness. The excellent generalization and predictive strength of the developed models would ultimately facilitate quick determination of the band gap of doped graphitic carbon nitride and enhance its visible-light harvesting capacity for various photocatalytic applications.
DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties
