DFT analysis of electronic properties in bulk twisted ferromagnetic NiPS3 across varying twist angles

Abstract

Nickel phosphorus trisulfide (NiPS₃) is a layered magnetic material whose electronic properties can be tuned through twistronics. Previous density functional theory (DFT) studies of twisted bulk ferromagnetic (FM) NiPS₃ reported a decrease in the magnitude of the total energy with increasing twist angle and identified a small band gap of 0.02 eV above the Fermi energy at a twist angle of 70°. Building on these findings, the present study further investigates the electronic behavior of twisted bulk FM NiPS₃ using self-consistent field DFT calculations. Twist angles from 5° to 85° in 10° increments were examined. The results show that the magnitude of the total energy decreases with increasing twist angle, consistent with previous observations. Density of states (DOS) analysis for the 65° twist configuration reveals a small band gap of 0.1 eV above the Fermi energy, suggesting potential semiconductor behavior upon doping. Corroborating the previously reported band gap near 70°, our finding suggest that twist angles near 65°-70° can induce small electronic band gaps in twisted bulk FM NiPS₃, highlighting the potential of twist-angle engineering for tuning its electronic properties in twistronic devices. These results indicate that twist angles near 65°-70° can induce small electronic band gaps in twisted bulk FM NiPS₃, highlighting the potential of twist-angle engineering for tuning its electronic properties in twistronic devices.