Open Access

ARTICLE

First-Principles Study of the Structural, Mechanical, Lattice Dynamic, and Thermodynamic Properties of CuBS₂ Semiconductor

Dezi Li¹, Linhua Xie², Shunru Zhang^1,*

1 School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua, China
2 Institute of Solid State Physics & School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu, China

* Corresponding Author: Shunru Zhang. Email:

Chalcogenide Letters 2026, 23(6), 5 https://doi.org/10.32604/cl.2026.082939

Received 25 March 2026; Accepted 09 June 2026; Issue published 02 July 2026

Abstract

Using first principles calculations, we have systematically studied the structural, elastic, mechanical, lattice dynamic, and thermodynamic properties of the CuBS₂ semiconductor. The calculated structural parameters are in good agreement with the experimental values. The obtained elastic constants confirm that the compound is mechanically stable. The B/G ratio of CuBS₂ indicating that this crystal possesses ductile characteristics. Using the ELATE software, 3D and 2D visualizations of anisotropic elastic properties, namely, the maximum and minimum values of Young’s modulus (E), shear modulus (G), linear compressibility (β), and Poisson’s ratio (ν), have been analyzed. Furthermore, we calculated the elastic anisotropy index (A^U, A_B, and A_G) and the shear anisotropy factor (A₁, A₂, and A₃) along different crystal planes. Crucially, the lattice vibration properties of CuBS₂ were investigated, including phonon spectra and phonon state densities. The calculated phonon spectra have no imaginary frequencies throughout the entire Brillouin zone, indicating that the tetragonal CuBS₂ is dynamically stable, and the contributions of different atomic pairs to the vibration modes were analyzed. Based on the calculated phonon dispersion relations, the constant-pressure thermodynamic properties of CuBS₂, including the Debye temperature, Helmholtz free energy, enthalpy, specific heat capacity, and entropy, were computed systematically. The calculated mechanical and thermodynamic parameters provide important theoretical advice for the rational design, synthesis, and industrial application of CuBS₂ materials.

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Keywords

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