Niobium Phosphorus Trichalcogenide (NbPS ₃ ): A Promising Monolayer Material for Magnetic and Optoelectronic Applications

In this study, a novel monolayer of niobium phosphorus trichalcogenide (NbPS₃) is investigated. The structural, electronic, magnetic, optical, vibrational (phonons, infrared (IR), and Raman), and thermodynamic properties were studied by using density functional theory. Electronic and magnetic properties showed that NbPS₃ is a spin-dependent half-metallic with potential for spintronic application devices. NbPS₃ absorbs in the visible region, corresponding to the red color (∼640 to 660 nm), and is sensitive to the plane of polarization of the incident light. Furthermore, the phonon dispersion calculation shows only positive frequencies, indicating dynamic stability, and the theoretical peaks of the IR and Raman spectra were studied and assigned, providing a solid basis for comparison with theoretical and experimental data. Ab initio molecular dynamics simulations showed the thermal stability of NbPS₃ at temperatures of 300 and 600 K. In addition, thermodynamic properties were calculated and discussed. The results demonstrate that the NbPS₃ monolayer is feasible, with potential applications in optoelectronics and spintronics.