A Density Functional Theory Study of 1T-NbS2 and 2H-NbS2 Monolayers for the Ultrathin Electrodes of Energy Storage Devices

In this work, we implemented Wien2k algorithm for Density Functional Theory (DFT) Computations to simulate structural as well as electronic properties of single layer NbS2 material. For 2H and 1T phases of NbS2 material, the structures were examined after optimization of lattice parameters and then different properties like density of states and band structures were calculated. The optimized minimum energy values of 1T- NbS2 (-9237.52 Ry) and 2H-NbS2 (-159.0975 Ry) indicate increased stability of 1T-NbS2. The results show that 1T-NbS2 has strong metallic character while 2H-NbS2 exhibits semi metallic nature. These findings demonstrate that monolayer 1T- NbS2 is preferable over 2H- NbS2 for the electrodes of applications in energy storage devices.