This work explores the stable structures of 2D carbon nitrides (C1-xNx) with various C/N ratios using first principles calculations and a local particle-swarm optimization algorithm. It predicts that C1-xNx structures with low N-doping concentrations contain both graphitic and pyridinic N, explaining experimental observations. Pyridinic N is predominant at higher N concentrations. Low N-doping concentrations are energetically favorable, but this limitation can be overcome by using different C and N feedstocks and lower growth temperatures. The electronic properties of C1-xNx structures vary depending on N concentration and configuration, offering potential applications in diverse fields.

Saiyu Bu, Nan Yao, Michelle A. Hunter, Debra J. Searles, Qinghong Yuan