Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with
  Metals: Beyond the Energy Band Calculations   Although many prototype devices based on two-dimensional (2D) MoS2 have been
fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental
nature of 2D MoS2-metal contacts has not been well understood yet. We provide a
comprehensive ab initio study of the interfacial properties of a series of
monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt,
Ni, and Au). A comparison between the calculated and observed Schottky barrier
heights (SBHs) suggests that many-electron effects are strongly suppressed in
channel 2D MoS2 due to a charge transfer. The extensively adopted energy band
calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc
interface. By contrast, an ab initio quantum transport device simulation better
reproduces the observed SBH in the two types of contacts and highlights the
importance of a higher level theoretical approach beyond the energy band
calculation in the interface study. BL MoS2-metal contacts have a reduced SBH
than ML MoS2-metal contacts due to the interlayer coupling and thus have a
higher electron injection efficiency.

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The categories of this paper are: dg-ga
8
The categories of this paper are: hep-ex
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The categories of this paper are: q-fin
11
The categories of this paper are: hep-lat
31
The categories of this paper are: ao-sci
6
The categories of this paper are: astro-ph
33
The categories of this paper are: plasm-ph
15
The categories of this paper are: nucl-ex
34
The categories of this paper are: chem-ph
27
The categories of this paper are: comp-gas
12
The categories of this paper are: nucl-th
5
The categories of this paper are: gr-qc
2
The categories of this paper are: math
32
The categories of this paper are: atom-ph
0
The categories of this paper are: hep-ph
23
The categories of this paper are: solv-int