Tuning the mechanical characteristics of ZnO nanosheets via C, F, and P doping: A DFT approach

Abstract

This study investigates the impact of doping with carbon (C), fluorine (F), and phosphorus (P) atoms on the structural and mechanical properties of 2 × 2 and 3 × 3 ZnO monolayers using Density Functional Theory (DFT) calculations. Our analysis reveals a notable decrease in both the elastic and bulk moduli of the monolayers upon doping, with the most significant reduction observed in the P-doped structure. For the pristine structure, the elastic modulus is measured at 78.84 N/m for the 2×2 monolayer and 79.46 N/m for the 3×3 monolayer, while the bulk modulus is 62.47 N/m and 63.94 N/m, respectively. Following P doping, the elastic modulus decreases by 56.02 % (34.67 N/m) in the 2 × 2 monolayer and 46.40 % (42.59 N/m) in the 3 × 3 monolayer. Similarly, the bulk modulus experiences substantial decreases of 53.09 % (29.30 N/m) in the 2 × 2 monolayer and 42.96 % (36.47 N/m) in the 3×3 monolayer upon P doping. Additionally, C and F doping result in reductions of 26.10 % and 11.04 % in the elastic modulus of the 2×2 monolayer and 26.27 % and 10.92 % in the 3×3 monolayer, respectively. The corresponding bulk modulus reductions are 14.51 % and 10.79 % in the 2×2 monolayer and 20.12 % and 11.15 % in the 3×3 monolayer, respectively. These findings underscore the considerable influence of various dopants on the mechanical characteristics of ZnO nanosheets, with P doping inducing the most significant reductions in both elastic and bulk moduli, suggesting its efficacy in tuning the mechanical properties of ZnO nanosheets for diverse applications. © 2024 Elsevier Ltd