A comprehensive overview of the graphitic-carbon nitride computational approach: From basic properties to a wide range of applications

Abstract

Computational researchers have discovered electrocatalytic and photocatalytic reaction processes and found novel g-C3N4 (Graphitic-Carbon Nitride) molecules for various uses. Due to its various applications, fine-tunability of band gap, structural flexibility, and ease of doping, much research has gone into enhancing its catalytic activity and energy storage. Its electronic properties are easily adjustable. To achieve effective photocatalytic water splitting, g-C3N4 must use band gap engineering and elemental doping to optimize its optical, electronic, and band gap, electron-hole recombination rate, conduction band minimum (CBM) and valence band maximum (VBM) positions. Doping electrocatalytic materials with foreign atoms and molecules and structural alterations creates an active site, increasing electrochemical activity. Li-ion batteries need texture and doping to increase lithium-ion intercalation and adsorption. Understanding chemical doping and g-C3N4 binding structure at the atomic and electronic levels is crucial to efficiently boost and regulate its potential contributions. Thus, we have concisely discussed structural engineering, chemical doping, and its consequences on g-C3N4. For convenience, this review has five sections. Section II follows the introduction. Section II discusses the structural properties of numerous C3N4 polymorphs, and Section III discusses the electrical and magnetic properties of structural faults on g-C3N4, chemical doping, and N-enriched g-C3N4. Section IV describes theoretical superconductor, spintronic, and Li and Na-ion battery applications of pristine and structurally modified g-C3N4. We concluded with some final reflections and a look ahead.