Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Effects of Graphene/BN Encapsulation, Surface Functionalization and
  Molecular Adsorption on the Electronic Properties of Layered InSe: A
  First-Principles Study   By using first-principles calculations, we investigated the effects of
graphene/boron nitride (BN) encapsulation, surface functionalization by
metallic elements (K, Al, Mg and typical transition metals) and molecules
(tetracyanoquinodimethane (TCNQ) and tetracyanoethylene (TCNE)) on the
electronic properties of layered indium selenide (InSe). It was found that an
opposite trend of charge transfer is possible for graphene (donor) and BN
(acceptor), which is dramatically different from phosphorene where both
graphene and BN play the same role (donor). For InSe/BN heterostructure, a
change of the interlayer distance due to an out-of-plane compression can
effectively modulate the band gap. Strong acceptor abilities to InSe were found
for the TCNE and TCNQ molecules. For K, Al and Mg-doped monolayer InSe, the
charge transfer from K and Al atoms to the InSe surface was observed, causing
an n-type conduction of InSe, while p-type conduction of InSe observed in case
of the Mg-doping. The atomically thin structure of InSe enables the possible
observation and utilization of the dopant-induced vertical electric field
across the interface. A proper adoption of the n- or p-type dopants allows for
the modulation of the work function, the Fermi level pinning, the band bending,
and the photo-adsorbing efficiency near the InSe surface/interface.
Investigation on the adsorption of transition metal atoms on InSe showed that
Ti-, V-, Cr-, Mn-, Co-adsorbed InSe are spin-polarized, while Ni-, Cu-, Pd-,
Ag- and Au-adsorbed InSe are non-spin-polarized. Our results shed lights on the
possible ways to protect InSe structure and modulate its electronic properties
for nanoelectronics and electrochemical device applications.

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The categories of this paper are: hep-ph
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The categories of this paper are: hep-ex
13
The categories of this paper are: quant-ph
24
The categories of this paper are: dg-ga
19
The categories of this paper are: eess
30
The categories of this paper are: q-alg
6
The categories of this paper are: astro-ph
14
The categories of this paper are: math-ph
20
The categories of this paper are: acc-phys
21
The categories of this paper are: adap-org
37
The categories of this paper are: supr-con
27
The categories of this paper are: comp-gas
36
The categories of this paper are: cmp-lg
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The categories of this paper are: cs
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The categories of this paper are: chem-ph
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The categories of this paper are: physics