Abstract
We investigate the coupling between the electronic bandgap and mechanical loading of graphene-like boron nitride (h-BN ) monolayers up to failure strains and beyond by means of first-principles calculations. We reveal that the kinks in the bandgap-strain curve are coincident with the ultimate tensile strains, indicating a phase change. When the armchair strain is beyond the ultimate tensile strain, h-BN fails with a phase transformation from 2D honeycomb to 1D chain structure, characterized by the 'V'-shape bandgap-strain curve. Large biaxial strains can break the 2D honeycomb structures into 0D individual atoms and the bandgap closes.
| Original language | English |
|---|---|
| Article number | 405201 |
| Journal | Nanotechnology |
| Volume | 29 |
| Issue number | 40 |
| DOIs | |
| State | Published - 25 Jul 2018 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2018 IOP Publishing Ltd.
Keywords
- 2D boron nitride
- electronic bandgap
- phase change
- strain-engineering
ASJC Scopus subject areas
- Bioengineering
- General Chemistry
- General Materials Science
- Mechanics of Materials
- Mechanical Engineering
- Electrical and Electronic Engineering
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