Exploring the influence of external electric fields on the mechanical characteristics of zirconium disulfide nanosheets via density functional theory

Abstract

The density functional theory is utilized to investigate elastic and plastic properties of zirconium disulfide (ZrS2) nanosheet subjected to a uniform external electric field up to 4 VÅ. In this respect, firstly, unit cell dimensions, bond lengths and bond angles are obtained by optimizing the unit cell of ZrS2nanosheet, and the most stable configuration is considered for the nanostructure accordingly. Then, by applying uniaxial and biaxial tensions on the nanosheet under a uniform external electric field, Young's and bulk moduli are computed, respectively. Finally, the applied strain is extended to the plastic region to evaluate the effect of external electric field on the first and second critical strains. It is shown that applying external electric field results in increasing Young's modulus of the nanosheet. However, the bulk modulus increases up to 2 VÅ and deceases afterwards. Besides, the first and second critical strains, which are respectively used to show the end of harmonic and inharmonic regions, decrease in the presence of the external electric field while the difference between them is not affected by the external electric field. Investigating the elastic and plastic properties of zirconium disulfide under an external electric field is important for both fundamental research and practical applications. It can help us develop new materials with tunable properties, optimize their performance in various devices, and contribute to the development of cutting-edge technologies