Theoretical design of two-dimensional carbon nitrides
Chunlei Kou, Yuanye Tian, Lili Gao, Ming‐Chun Lu, Miao Zhang, Hanyu Liu, Dandan Zhang, Xiangyue Cui, Wensheng Yang
Abstract
Abstract The study of two-dimensional (2D) materials has attracted considerable attention owing to their unique but fascinating properties. Here we systematically explored 2D carbon nitride monolayer sheets via the particle swarm optimization algorithm in combination with density functional theory. As a result of structural searches, four carbon nitride monolayers are predicted with stable stoichiometries of C 5 N 2 , C 2 N, C 3 N 2 and CN. These predicted structures are semiconductors with an optimal band gap for solar cell application as indicated in our electronic simulations. Our current results also reveal the high tensile strengths of the predicted structures compared to known porous carbon nitride monolayer sheets. This work may provide a route for the design of 2D candidates in the application of photovoltaic materials.