Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: High-throughput computational characterization of two-dimensional
  compositionally complex transition-metal chalcogenide alloys   Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like
molybdenum disulfide exhibits excellent properties as materials for light
adsorption devices. Alloying binary TMCs can form 2D compositionally complex
TMC alloys (CCTMCAs) that possess remarkable properties from the constituent
TMCs. We adopt a high-throughput workflow performing density functional theory
(DFT) calculations based on the virtual crystal approximation (VCA) model
(VCA-DFT). We test the workflow by predicting properties including in-plane
lattice constants, band gaps, effective masses, spin-orbit coupling (SOC), and
band alignments of the Mo-W-S-Se, Mo-W-S-Te, and Mo-W-Se-Te 2D CCTMCAs. We
validate the VCA-DFT results by computing the same properties using unit cells
and supercells of selected compositions. The VCA-DFT results of the
abovementioned five properties are comparable to that of DFT calculations, with
some inaccuracies in several properties of MoSTe and WSTe. Moreover, 2D CCTMCAs
can form type II heterostructures as used in photovoltaics. Finally, we use
Mo0.5W0.5SSe, Mo0.5W0.5STe, and Mo0.5W0.5SeTe 2D CCTMCAs to demonstrate the
room-temperature entropy-stabilized alloys. They also exhibit high electrical
conductivities at 300K, promising for light adsorption devices. Our work shows
that the high-throughput workflow using VCA-DFT calculations provides a
tradeoff between efficiency and accuracy, opening up opportunities in the
computational design of other 2D CCTMCAs for various applications.

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The categories of this paper are: adap-org
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The categories of this paper are: hep-th
25
The categories of this paper are: patt-sol
11
The categories of this paper are: hep-lat
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The categories of this paper are: cmp-lg
37
The categories of this paper are: supr-con
30
The categories of this paper are: q-alg
16
The categories of this paper are: stat
6
The categories of this paper are: astro-ph
27
The categories of this paper are: comp-gas
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The categories of this paper are: eess
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The categories of this paper are: nucl-ex
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The categories of this paper are: math
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The categories of this paper are: bayes-an
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The categories of this paper are: nlin
5
The categories of this paper are: gr-qc