Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Fundamental Band Gap and Alignment of Two-Dimensional Semiconductors
  Explored by Machine Learning   Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been
drawing much attention recently due to their promising applications for
next-generation (opt)electronics. This family of 2D materials contains more
than 400 members, including (a) elemental group-V materials, (b) binary III-VII
and IV-VI compounds, (c) ternary III-VI-VII and IV-V-VII compounds, making
materials design with targeted functionality unprecedentedly rich and extremely
challenging. To shed light on rational functionality design with this family of
materials, we systemically explore their fundamental band gaps and alignments
using hybrid density functional theory (DFT) in combination with machine
learning. First, GGA-PBE and HSE calculations are performed as a reference. We
find this family of materials share similar crystalline structures, but possess
largely distributed band-gap values ranging approximately from 0 to 8 eV. Then,
we apply machine learning methods, including Linear Regression (LR), Random
Forest Regression (RFR), and Support Vector Machine Regression (SVR), to build
models for prediction of electronic properties. Among these models, SVR is
found to have the best performance, yielding the root mean square error (RMSE)
less than 0.15 eV for predicted band gaps, VBMs, and CBMs when both PBE results
and elemental information are used as features. Thus, we demonstrate machine
learning models are universally suitable for screening 2D isoelectronic systems
with targeted functionality and especially valuable for the design of alloys
and heterogeneous systems.

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The categories of this paper are: solv-int
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The categories of this paper are: q-bio
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The categories of this paper are: comp-gas
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The categories of this paper are: hep-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: chao-dyn
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The categories of this paper are: hep-lat
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The categories of this paper are: quant-ph
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The categories of this paper are: atom-ph
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The categories of this paper are: hep-th
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The categories of this paper are: physics
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The categories of this paper are: math-ph
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The categories of this paper are: econ
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The categories of this paper are: stat
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The categories of this paper are: adap-org
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The categories of this paper are: dg-ga