2014/01/08 by A. S. Rodin, A. Carvalho, A. H. Castro Neto · 1 citation
Physics and Astronomy · #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.112.176801
published as Phys. Rev. Lett. 112, 176801 (2014) · 5 pages, 5 figures
arxiv created 2014/01/08 · arxiv updated 2014/08/26
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 use to change the gap size and induce a semiconductor-metal transition.