FIRST-PRINCIPLES STUDY OF STRUCTURAL, ELECTRONIC, AND MAGNETIC PROPERTIES OF LAYERED MOGETE3 FOR SPINTRONIC AND NANOELECTRONIC APPLICATIONS

Abstract

This study presents a comprehensive first-principles investigation of the structural, electronic, and magnetic properties of the novel layered material MoGeTe3 using Density Functional Theory (DFT). The optimized bulk structure exhibits hexagonal symmetry with distinct layered morphology, confirmed through layer-specific formation energy calculations indicating intrinsic stability and van der Waals layering. Electronic band structure analysis reveals that MoGeTe3 behaves predominantly as a metal with a zero bandgap at zero spin polarization, while certain spin states induce a finite indirect bandgap, demonstrating tunable electronic properties. Density of states computations highlight the dominant role of Mo 4d orbitals in conduction and magnetism. Magnetic calculations confirm antiferromagnetic ordering with spin asymmetry driven by Mo d- electrons, sustaining metallic behavior conducive to spintronic applications. The application of external magnetic fields reveals an enhancement of antiferromagnetic features without gap opening, underscoring the robustness of magnetic phases. These results suggest that MoGeTe3 is a promising candidate for future nanoelectronic, spintronic, and energy storage devices, providing foundational insights into the material’s multifunctional properties.