Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 18, Pages 10224-10232Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b02582
Keywords
-
Funding
- Special Scientific Research Program of the Education Bureau of Shaanxi Province, China [15JK1531]
- National Natural Science Foundation of China [11304245, 61308006]
Ask authors/readers for more resources
Using density functional theory combined with a semi-empirical van der Waals dispersion correction, we have investigated the stability of lattice defects including boron vacancy, substitutional and interstitial X (X=H, C, B, N, O) and Sigma 5 tilt grain boundaries in borophene and their influence on the anisotropic mechanical properties of this two-dimensional system. The pristine borophene has significant in-plane Young's moduli and Poisson's ratio anisotropy due to its strong and highly coordinated B-B bonds. The concentration of B vacancy and Sigma 5 grain boundary could be rather high given that their formation energies are as low as 0.10 eV and 0.06 eV/angstrom respectively. In addition, our results also suggest that borophene can react easily with H-2, O-2 and N-2 when exposed to these molecules. We find that the mechanical properties of borophene are remarkably degraded by these defects. The anisotropy in Poisson's ratio, however, can be tuned by some of them. Furthermore, the adsorbed H or substitutional C may induce remarkably negative Poisson's ratio in borophene, and the substitutional C or N can significantly increase the Poisson's ratio by contrast.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available