Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study.

Abstract

In the current study, the elastic and plastic properties of the 2 × 2 and 3 × 3 pristine and transition metal (TM)-doped antimonene are studied through DFT calculations. Sc, Ti, V, Cr, Fe, Co, Ni, Cu, and Zn atoms are selected as the doping atoms. It was observed that Young's and bulk moduli of both 2 × 2 and 3 × 3 pristine structure would decrease while affected by the doping atoms. The highest reduction in the Young's and bulk moduli of the 2 × 2 nanosheets has occurred in the Cr- and Ti-doped structures, respectively, while the same reduction was observed in the V- and Ti-doped structures in the 3 × 3 nanosheets. In addition, it was shown that all of the investigated structures express isotropic behavior since the obtained Young's moduli of these nanostructures have negligible difference along armchair and zigzag directions. Finally, the loading is further increased to investigate the plastic behavior of these structures. The results showed that except for 2 × 2 Sc-doped structure under biaxial loading, the yield strain of all doped nanosheets would decrease under uniaxial and biaxial loadings. The highest reduction in the yield strain of the 2 × 2 nanosheets under biaxial loading has been observed in Cu-doped nanosheet while in 3 × 3 nanosheets, the highest reduction has occurred in Cu-, Fe-, and Zn-doped nanosheets under the same condition. As for the yield strain of the doped 2 × 2 nanosheets while affected by the uniaxial loading, Cu- and Zn-doped nanosheets experienced the highest reduction while in 3 × 3 nanosheets, the highest reduction has been observed for Cr-doped nanosheet under the same condition.