https://doi.org/10.1140/epjp/s13360-025-06784-1
Regular Article
Thorough DFT design of 2D single and multilayers and 1D zigzag (n,0) single-walled nanotube platinum disulfide (PtS2)
1
Laboratoire de Nanomateriaux Nanotechnologie Et Energie, Faculte Des Sciences de Tunis, Universite de Tunis, El Manar, 2092, Tunis, Tunisia
2
Université de Tunis, IPEIT, 2, Rue Jawaher Lel Nehru, 1089, Montfleury, Tunis, Tunisia
3
Molpro Quantum Chemistry Software, Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, D, 70569, Stuttgart, Germany
Received:
25
March
2025
Accepted:
19
August
2025
Published online:
6
September
2025
In this contribution, we focus on the simulation of stable low dimensional (1D, 2D) platinum disulfide (PtS2). Its structural and dynamic properties are obtained by employing density functional theory (DFT) at the B3LYP level of theory, with dispersion taken into account with an empirical correction (D3). Geometry optimizations combined with the calculation of the elastic tensor elements reveal that the 2D monolayer, multi-layers and the 1D rolled up (n,0) zigzag single-walled nanotube family of PtS2 are mechanically stable. Then, IR and Raman spectra were simulated by using the coupled perturbed Hartree–Fock/Kohn–Sham CPHF/KS approach which confirms dynamic stability of all considered PtS2 modifications. Quantum confinement from the 3D bulk to 2D single and multi-layers breaks the symmetry and affects the lattice dynamics. Two groups of phonon modes are present in the IR and Raman spectra of the (n,0) zigzag nanotube family. In the frequency range from 200 to 400 cm−1, by increasing the tube diameter the active modes of the (n,0) PtS2 nanotubes tend to those of the 1 T single layer. Our simulation offers a pathway for the design of dynamic stable low dimensional transition metal dichalcogenides, and paves the way to a broader investigation on such 2D and 1D nanomaterials.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
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.
