https://doi.org/10.1140/epjp/s13360-025-07241-9
Regular Article
Large excitonic effects in an ultrawide bandgap two-dimensional semiconductor PbF4
1
School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, China
2
College of Optoelectronic Engineering, Chengdu University of Information Technology, Chengdu, China
a
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b
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Received:
13
May
2025
Accepted:
19
December
2025
Published online:
17
January
2026
Abstract
The structural, mechanical, electronic, and optical properties of novel two-dimensional material–lead tetrafluoride (2D PbF4) are systematically investigated using first-principles calculations. The results indicate that 2D PbF4 features distorted PbF6 octahedra structure with tetragonal P4/mmm space group symmetry. Density functional perturbation theory (DFPT) and ab-initio molecular dynamics (AIMD) simulations confirmed its dynamic and thermodynamic stability. Mechanical property calculations indicate that its Young’s modulus and Shear modulus display strong anisotropy, and a Poisson’s ratio of 0.87 along the [110] direction is obtained. Electronic band structure calculations revealed an indirect semiconductor nature with varying bandgaps (3.01 eV by SCAN, 4.73 eV by HSE06, 10.01 eV by GW0), reflecting robust quasiparticle interactions in 2D PbF4. Bethe–Salpeter equation methods combined with GW0 calculations found 2D PbF4 has a large exciton binding energy (2.8 eV), higher than that of traditional 2D materials, endowing excitonic devices better thermal tolerance, light absorption/emission efficiency, and photodetection sensitivity. Additionally, due to enhanced nonlinear optical properties from strong electron–hole interactions, great promise was shown for optical communication and computing.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-07241-9.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
