Transition metal dopants modulate the band gap and electronic structure of corrugated graphitic carbon nitride

The rational selection of dopants for graphitic carbon nitride (GCN) is essential for tailoring its electronic properties, enabling advancements in photocatalysis, energy conversion, and electronics. Modifying the band gap, valence band edge (VBE), and conduction band edge (CBE) of GCN can enhance its light absorption capabilities, with narrower gaps improving visible light absorption and wider gaps increasing stability while lowering electron-hole recombination rates. Transition metals serve as effective dopants due to their distinct electronic configurations, allowing precise tuning of GCN's electronic structure. Early transition metals like titanium and vanadium reduce the band gap, enhancing conductivity for catalytic applications. Mid-transition metals such as iron and cobalt maintain structural integrity while optimizing electron mobility, ideal for stable catalytic systems. Late transition metals, including palladium and silver, provide highly conductive pathways with significant band gap reduction, suitable for high-performance catalysis and electronics. Strategic dopant selection, considering both functionality and sustainability, is vital for achieving high-performing, economically viable materials. Overall, the findings pave the way for tailored materials that address challenges in energy storage and environmental sustainability, highlighting the potential of doped GCN as a versatile candidate for innovative electronic and catalytic systems. • Early transition metal doping lowers the band gap. • Doping with early transition metals enhances conductivity and charge mobility. • Doping with late transition metals improve stability and create conductive pathways. • Late transition metal doping boosts oxidative potential and electron transfer.