期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 25, 页码 13261-13267出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp402122c
关键词
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资金
- EU-Marie Curie IIF postdoc Fellowship [299855]
- ESF EuroGRAPHENE project CONGRAN
- Flemish Science Foundation (FWO-VI)
- Methusalem Funding of the Flemish government
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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