首页|Structural and electronic properties of monolayers: Enhancing computational accuracy

Structural and electronic properties of monolayers: Enhancing computational accuracy

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© 2024 Elsevier B.V.Matching theoretical and experimental lattice constants is essential for accurately simulating real-life materials. DFT optimizations often yield lattice constants that deviate from experimental values, especially in 2D materials. For instance, databases like C2DB rely on these theoretical values, which might not always reflect experimental data. Furthermore, PBE-based calculations can misclassify the band gap type while also underestimating its magnitude. A notable example is hexagonal boron nitride, where PBE predicts a direct band gap, although experimentally, it is indirect. This work aims to identify functionals that produce lattice constants and electronic properties more aligned with experimental results for monolayers, thereby enhancing the accuracy of machine learning models in materials discovery.

2D materialsLattice constantSimulation and modeling

Javed A.、Asif M.、Ali S.A.、Ullah R.

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Department of Physics COMSATS University Islamabad||Department of Physics Syed Babar Ali School of Science and Engineering Lahore University of Management Sciences (LUMS)

Department of Physics COMSATS University Islamabad

Department of Physics Syed Babar Ali School of Science and Engineering Lahore University of Management Sciences (LUMS)

Department of Physics Syed Babar Ali School of Science and Engineering Lahore University of Management Sciences (LUMS)||Department of Materials Science and Engineering University of Wisconsin-Madison

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2025

10.1016/j.matlet.2024.137661

Materials letters

Materials letters

SCI
ISSN：0167-577X
年,卷(期)：2025.380(Feb.1)
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