Theoretical design of two-dimensional carbon nitrides

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 C5N2, C2N, C3N2 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.

Gas-sensitive detection of gas pollutants (CO, CO2, N2O) by single-layer Ti-C2N-V : a DFT study

“…Xu et al[26] veri ed that C 2 N monolayer is an electron-rich material with periodic hole distribution, suitable for gas sensor applications. Besides, recent studies have shown that optimizing the properties of C 2 N monolayer by doping transition metal atoms can better meet the needs in practical applications [27][28][29][30][31][32][33][34]. The periodic hexagonal vacancies in the C 2 N monolayer structure are surrounded by a large number of nitrogen atoms, providing an ideal coordination environment for transition metal atoms [7,32,35,36].…”

C3N2: the missing part of highly stable porous graphitic carbon nitride semiconductors

“…[10][11][12] Limited efficient synthetic methods and the instability of the PGCNs prevent them from being more widely synthesized and studied experimentally, despite the publication of many theoretical predictions. [12][13][14][15][16][17][18][19][20][21][22] The main bottleneck is the lack of suitable organic molecule building blocks. Theoretically, the possibility of experimental synthesis of a given structure is determined by its thermodynamic stability.…”

A novel 2D porous C3N2 framework as a promising anode material with ultra-high specific capacity for lithium-ion batteries

“…17 The recently synthesized polymeric g-C 3 N 4 porous sheets not only stabilize the redox cycling of LIBs, but also can enhance their redox kinetics. 20 In the recently synthesized/predicted C-N materials, [21][22][23][24][25][26][27][28][29][30][31][32][33] several porous sheets (e.g. C 3 N 3 , C 2 N, and C 3 N) also have shown great promise.…”