Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic Structure of Monolayer and Bilayer Black Phosphorus with
  Charged Defects   We use an atomistic approach to study the electronic properties of monolayer
and bilayer black phosphorus in the vicinity of a charged defect. In
particular, we combine screened defect potentials obtained from
first-principles linear response theory with large-scale tight-binding
simulations to calculate the wavefunctions and energies of bound acceptor and
donor states. As a consequence of the anisotropic band structure, the defect
states in these systems form distorted hydrogenic orbitals with a different
ordering than in isotropic materials. For the monolayer, we study the
dependence of the binding energies of charged adsorbates on the defect height
and the dielectric constant of a substrate in an experimental setup. We also
compare our results to an anisotropic effective mass model and find
quantitative and qualitative differences when the charged defect is close to
the black phosphorus or when the screening from the substrate is weak. For the
bilayer, we compare results for charged adsorbates and charged intercalants and
find that intercalants induce more prominent secondary peaks in the local
density of states because they interact strongly with electronic states on both
layers. These new insights can be directly tested in scanning tunneling
spectroscopy measurements and enable a detailed understanding of the role of
Coulomb impurities in electronic devices.

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The categories of this paper are: chem-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: plasm-ph
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-fin
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The categories of this paper are: eess
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The categories of this paper are: ao-sci
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The categories of this paper are: dg-ga
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The categories of this paper are: math-ph
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The categories of this paper are: math
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The categories of this paper are: patt-sol
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The categories of this paper are: hep-lat
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The categories of this paper are: hep-ph
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The categories of this paper are: solv-int
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The categories of this paper are: nlin
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The categories of this paper are: stat