Boron Nitride Mono layer: A Strain-Tunable Nanosensor

M Neek-Amal and J Beheshtian and A Sadeghi and KH Michel and FM Peeters, JOURNAL OF PHYSICAL CHEMISTRY C, 117, 13261-13267 (2013).

DOI: 10.1021/jp402122c

The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strained flake adsorbs polar molecules more strongly as compared with an unstrained sheet.

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