4.6 Article

Effective Hamiltonians for phosphorene and silicene

期刊

NEW JOURNAL OF PHYSICS
卷 17, 期 -, 页码 -

出版社

IOP PUBLISHING LTD
DOI: 10.1088/1367-2630/17/2/025004

关键词

silicene; phosphorene; two-dimensional material; k.p; method of invariant; group theory; band structure

资金

  1. Traubert Chair
  2. DOE-BES [DE-AC02-06CH11357]
  3. Glue from DOE (FWP) [70081]
  4. Bissell Distinguished Professorship

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We derived the effective Hamiltonians for silicene and phosphorene with strain, electric field and magnetic field using the method of invariants. Our paper extends the work of Geissler et al 2013 (New J. Phys. 15 085030) on silicene, and Li and Appelbaum 2014 (Phys. Rev. B 90, 115439) on phosphorene. Our Hamiltonians are compared to an equivalent one for graphene. For silicene, the expression for band warping is obtained analytically and found to be of different order than for graphene. We prove that a uniaxial strain does not open a gap, resolving contradictory numerical results in the literature. For phosphorene, it is shown that the bands near the Brillouin zone center only have terms in even powers of the wave vector. We predict that the energies change quadratically in the presence of a perpendicular external electric field but linearly in a perpendicular magnetic field, as opposed to those for silicene which vary linearly in both cases. Preliminary ab initio calculations for the intrinsic band structures have been carried out in order to evaluate some of the k center dot p parameters.

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