Studying the electronic behavior of twisted NiPS3 using density functional theory

Abstract

This study investigates the electronic structure of nickel phosphorus tri-sulfide (NiPS₃) in its twisted state using density functional theory, highlighting its potential in twistronics. Self-consistent field calculations were used to determine the total energy, magnetization, and density of states (DOS) for each twist angle (0°−90°). Using the untwisted state as a baseline, its semiconducting nature for its spin-up DOS was confirmed through the DOS plot, with a band gap of 1.471 eV—consistent with previously published data, deviating by only 8.1%. The total energy and magnetization decrease along with the twist angles from 0° to 90°, indicating modifications in the electronic structure and a reduction in net magnetic moment. Further DOS analysis reveals that a slight band gap emerges at a 70° twist angle, appearing just above the Fermi energy. Most of the magnetization originates from the Ni atoms, with the system remaining predominantly in a spin-up state. These results offer valuable insights into the tunable nature of NiPS₃ for twistronic applications, with potential implications for future spintronic and semiconductor technologies.