Abstract

The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from first principles, we use the system symmetry to write down the effective low-energy Hamiltonian at the Γ point. From numerical calculations and arguments based on the crystal structure of the material, we show that the deformation in the direction normal to the plane can be used to change the gap size and induce a semiconductor-metal transition.

Keywords

Black phosphorusStrain (injury)Materials sciencePhosphorusMedicineOptoelectronicsMetallurgyInternal medicine

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Publication Info

Year
2014
Type
article
Volume
112
Issue
17
Pages
176801-176801
Citations
1484
Access
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Cite This

Aleksandr Rodin, Alexandra Carvalho, A. H. Castro Neto (2014). Strain-Induced Gap Modification in Black Phosphorus. Physical Review Letters , 112 (17) , 176801-176801. https://doi.org/10.1103/physrevlett.112.176801

Identifiers

DOI
10.1103/physrevlett.112.176801