Assessing mechanical properties of single-layer B-doped C3N and N-doped BC3 nanosheets and their hybrid

Abstract

Abstract In this study, we analyzed the mechanical properties of single-layers C3N doped with boron (B) atoms and BC3 doped with nitrogen (N) atoms, as well as hybrid C3N-BC3 nanosheets intra-plate by forming covalent bonds using molecular dynamics simulation. The results show that the monolayer of C3N has higher mechanical properties than common materials, but adding B atoms and a single-layer of BC3 to it causes irreparable mechanical damage. However, the BC3 sheets did not react similarly and the mechanical properties were not significantly reduced by adding nitrogen atoms and the C3N to it; in some cases, the mechanical properties of the structure did not increase. Therefore, by adding 5% of boron atom to the C3N structure in the armchair direction, Young’s modulus, failure stress, and strain were reduced by 6, 19, and 20 percent, respectively. When we added a nitrogen atom to the BC3 structure, failure stress and strain reduced by 1.5 and 2 percent, respectively, but Young’s modulus increased by 1%. One of the reasons for such behaviors is stronger binding energy between N-C atoms compared to B-C. Consequently, these weak bonds cause BC3 failure in hybrid systems. The results provide a fundamental understanding of the design of hybrid structures used in the nanodevices based on advanced 2D materials.