Integrating theoretical and experimental approaches to unveil the mechanical properties of CuSbSe ₂ thin films

Abstract An exhaustive investigation of the mechanical characteristics of CuSbSe 2 thin films is conducted in this study by combining experimental nanoindentation methods with theoretical simulations. The Ab-initio Molecular Dynamics (AIMD) calculations are performed with the machine learning (ML) force fields. By employing the Vienna Ab-initio Simulation Package (VASP) based on Density Functional Theory (DFT), theoretical inquiries are carried out to identify crucial parameters, such as bonding characteristics, elastic constants, hardness, bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio. Experimental validation is conducted using nanoindentation to investigate load-dependent hardness and Young’s modulus in a manner that closely matches the theorized predictions. The anomalies between experimental and theoretical outcomes are ascribed to anisotropic behavior and grain boundaries. Furthermore, an investigation is conducted into the directional dependence of sound wave velocities in the CuSbSe 2 films, leading to the revelation of intricate elastic property details. By employing an integrated theoretical-experimental approach, the present attempt not only increases the knowledge concerning CuSbSe 2 films but also fortifies the relationship between theory and experiment, thereby bolstering the dependability of our results. The insights provided as a result of this paper facilitate the development of CuSbSe 2 film applications in a variety of technological fields in the future.