Theoretical design of two-dimensional carbon nitrides

Chunlei Kou; Yuanye Tian; Lili Gao; Mingchun Lu; Miao Zhang; Hanyu Liu; Dandan Zhang; Xiangyue Cui; Wensheng Yang

doi:10.1088/1361-6528/abb334

Theoretical design of two-dimensional carbon nitrides

Nanotechnology. 2020 Oct 2;31(49). doi: 10.1088/1361-6528/abb334.

Authors

Chunlei Kou^{1

2}, Yuanye Tian², Lili Gao², Mingchun Lu³, Miao Zhang², Hanyu Liu⁴, Dandan Zhang², Xiangyue Cui², Wensheng Yang¹

Affiliations

¹ College of Chemistry, Jilin University, Changchun 130012, People's Republic of China.
² Department of Physics, School of Sciences, Beihua University, Jilin 132013, People's Republic of China.
³ Department of Aeronautical Engineering Professional Technology, Jilin Institute of Chemical Technology, Jilin 132102, People's Republic of China.
⁴ International Center of Computational Methods & Software, College for Physics, Jilin University, Changchun 130012, People's Republic of China.

PMID: 33016263
DOI: 10.1088/1361-6528/abb334

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, C₃N₂and 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.

Keywords: 2D carbon nitrides; first-principles calculations; high tensile strengths; photovoltaic materials.