Insight of structural, elastic anisotropies and thermal properties of ZnIn2S4, Zn2In2S5 and Zn3In2S6

• Published in: Materials science in semiconductor processing 2025-01, Vol.185, p.108969, Article 108969
• Main Authors: ShunRu, Zhang, HaiJun, Hou, LinHua, Xie
• Format: Article
• Language: English
• Subjects: Anisotropies; Density functional theory; Mechanical; Thermal properties
• ISSN: 1369-8001
• DOI: 10.1016/j.mssp.2024.108969

With the aim of having a more comprehension of the physical properties and offering support in theory to study the elastic anisotropies and thermal properties of cubic, hexagonal, and trigonal ZnIn2S4, hexagonal Zn2In2S5 and trigonal Zn3In2S6 were investigated using first-principles calculation based on density functional theory (DFT). The elastic properties of ZnIn2S4, Zn2In2S5, and Zn3In2S6 were determined using the Voigt-Reuss-Hill approximations, respectively. In order to determine the Vickers hardness HV of ZnIn2S4, Zn2In2S5 and Zn3In2S6, two theoretical models were employed for calculating HV based on the obtained elastic modulus. The elastic anisotropies of ZnIn2S4, Zn2In2S5, and Zn3In2S6 were assessed using elastic anisotropic indices (AU, AB, AG) as well as A1, A2, and A3. Three-dimensional (3D) surface configurations and two-dimensional (2D) planar projections were used to estimate the elastic anisotrop. Finally, the elastic constants and moduli were used to calculate thermal properties like Debye temperature, sound velocity and and thermal conductivity.