Energetics, electronic and magnetic properties of vanadium diselenide Nanoribbons: A first-principles study

Using the first-principles method based on density functional theory, we studied the structural, magnetic and electronic properties of 2H/1T-VSe2 nanoribbons. The ground states of armchair-edge and zigzag-edge nanoribbons are obtained. With width increasing, the edge stabilities are nearly unchanged in H phase nanoribbons, whereas the edge stabilities of T phase nanoribbons increase. Meanwhile, the average magnetic moment per V atom grows monotonously in the ferromagnetic nanoribbons but fluctuates with the width parity in the anti-ferromagnetic armchair-edge nanoribbons. Due to strong confinement effects and magnetic coupling, the electronic structures of VSe2 nanoribbons are sensitive to both the magnetic state and width, resulting in the nanoribbons vary in semiconductor, semi-metal and metal. These findings suggest that VSe2 nanoribbons are promising candidates for spintronic applications.