Nanoporous C3N4, C3N5 and C3N6 nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties

Graphitic carbon nitride photocatalysis: the hydroperoxyl radical role revealed by kinetic modelling

“…In addition, some studies about the charge density distribution at VBM and CBM of GCN monolayer show that these materials exhibit large hole effective masses while small electron effective masses indicated by almost flat valence bands and dispersive conduction bands. 111 These results support the viability of the oxidation reactions proposed in the model. Higher percentages of DO in the medium reveal an increment of PhOH degradation as well as a higher H 2 O 2 production.…”

Solar‐powered chemistry: Engineering low‐dimensional carbon nitride‐based nanostructures for selective CO2 conversion to C1C2 products

“…Apart from that, the heat treatment of 3‐amino‐1,2,4‐triazole (3‐AT) resulted in the formation of C 3 N 5 with an akin structure to the tri‐triazine based g‐C 3 N 4 , but replacing the connecting single N atom with the azo linkage (NN; Figure 27B) that allowed for an extended π–π‐conjugated network and a relatively lower band gap of 1.48 eV 301 . This was further corroborated by the computational study, where it was found that the p z orbitals of azo N atoms had a significant contribution to the conduction states of C 3 N 5 monolayers and exhibited smaller band gaps compared to the NH or N linkage group 307 . As a whole, these studies eminently prove that the stoichiometry and structure of the as‐developed carbon nitride can have a major influence on the band gap and surface chemistry, thus influencing the overall photocatalytic performances in CO 2 RR.…”

Thermo-mechanical properties of nitrogenated holey graphene (C2N): A comparison of machine-learning-based and classical interatomic potentials

“…Machine-learning interatomic potentials have been successfully employed to predict novel materials [22] and to study lattice dynamics [23,24] and thermal conductivity of materials [25][26][27][28].…”