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. 2017 May 3;7:1483. doi: 10.1038/s41598-017-01488-8

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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(a) The top view of the optimized (2 × 2) C₂N-h2D supercell, where ${\vec{a}}_{1}$ , ${\vec{a}}_{2}$ represent two primitive vectors. The brown and blue balls represent the C and N atoms respectively. The inscribed circle is indicated by the yellow circle. (b) The effective barriers of H₂ (solid balls, solid lines), D₂ (open balls, dashed lines) passing through C₂N-h2D membrane along the perpendicular direction under different tensile strains. Colored points indicate the results obtained by first-principles calculations; while the curves show the numerically interpolated potentials.