Tuning the Mechanical Characteristics of ZnO Nanosheets via C, F, and P Doping: A DFT Approach

This study investigates the impact of doping with carbon (C), fluorine (F), and phosphorus (P) atoms on the structural and mechanical properties of 2x2 and 3x3 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 2x2 monolayer and 46.40% (42.59 N/m) in the 3x3 monolayer. Similarly, the bulk modulus experiences substantial decreases of 53.09% (29.30 N/m) in the 2x2 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.