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Strain-induced dimensional phase change of graphene-like boron nitride monolayers
Qing Peng1,2,3
1Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, United States of America.
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.
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