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Strain-induced modification in thermal properties of monolayer 1 T-ZrS2 and ZrS2/ZrSe2 heterojunction

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Abstract

Context

This paper systematically analyzes the phonon dispersion curves of single-layer ZrS2, ZrSe2, and ZrS2/ZrSe2 heterostructures under different strains. The phonon spectra and thermal parameters of the three structures were obtained based on the density functional perturbation theory method. The upper limits of strain that different monolayers and heterojunctions can withstand were studied. The monolayers ZrSe2 and ZrS2 can withstand up to 8% biaxial tensile strain, and the ZrS2/ZrSe2 heterojunction can withstand up to 6% biaxial tensile strain. In addition, the van der Waals force of the heterojunction may cause phonon tearing in the vertical direction. The application of biaxial tensile strain can adjust the thermal properties of the system to a large extent, which is similar to the strain effect in the pristine case. When the temperature rises, the entropy enthalpy of the three structures also gradually increases, the free energy gradually decreases, and the heat capacity of the system gradually increases until it tends to be stable. Taking single-layer ZrS2 as an example, we analyzed the change curve of thermal properties of single-layer ZrS2 under tensile strain. The results show that with the gradual increase of strain, the crystal’s entropy, enthalpy, and free energy change differently. In addition, the heat capacity increases slowly under high temperatures. When all systems reach the limit strain, the phonon spectrum appears to have an imaginary frequency, and the thermal properties decrease significantly.

Methods

This paper uses the first-principle calculation method based on density functional theory, and the PBE exchange–correlation function based on generalized gradient approximation (GGA) is selected for a specific calculation. The density functional perturbation theory (DFPT) calculates the full kinetic matrix. Because the lattice constants of ZrS2 and ZrSe2 are similar and have similar periodicity, the corresponding unit cells are used for structural optimization and property calculation. The Brillouin zone is integrated using the K points generated by the Monkhorst–pack method. For single-layers ZrS2 and ZrSe2, 8 × 8 × 1 K-point grid is selected, and for ZrS2/ZrSe2 heterojunction, 8 × 8 × 2 K-point grid is selected. A vacuum layer of 30 Å was added in the vertical direction to avoid interlayer interaction. The non-conservative pseudopotential method is used to optimize the structure, and the optimization convergence is set as follows: the cutoff energy is set to 700 eV, the convergence threshold of the maximum force between atoms is 0.01 eV/Å, the convergence threshold of the maximum energy change is set to 1 × 10–9 eV, and the convergence threshold of the maximum displacement is 0.001 Å.

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Authors and Affiliations

  1. School of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, 110870, China

    Yanshen Zhao, Lu Yang, Huaidong Liu, Shihang Sun & Xingbin Wei

Authors
  1. Yanshen Zhao
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  2. Lu Yang
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  3. Huaidong Liu
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  4. Shihang Sun
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  5. Xingbin Wei
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Contributions

Yanshen Zhao: writing—original draft, conceptualization, methodology. Lu Yang: supervision, validation. Shihang Sun and Xingbin Wei: visualization, data curation. Huaidong Liu: prepared figures.

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Correspondence to Lu Yang.

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Foundation: National Natural Science Foundation of China (Approval No: 11102118); Liaoning Province “Millions of Talents Project” Fund (Approval No: 100010131).

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Zhao, Y., Yang, L., Liu, H. et al. Strain-induced modification in thermal properties of monolayer 1 T-ZrS2 and ZrS2/ZrSe2 heterojunction. J Mol Model 30, 95 (2024). https://doi.org/10.1007/s00894-024-05894-4

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  • DOI: https://doi.org/10.1007/s00894-024-05894-4

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