Theoretical investigation of mechanical, thermodynamic, electronic and transport properties of Ni2P

The all-electron full-potential linearized augmented plane-wave method is used to investigate the structural, electronic, and thermodynamic properties of the hexagonal structure of Ni2P. We show that Ni2P is stable and has interesting mechanical and thermodynamical properties. While we used the non-equilibrium Green’s function formalism to investigate electronic transport properties, particularly conductance by constructing a symmetric junction with Ni2P acting as the spacer between two gold electrodes (Au/Ni2P/Au). We considered both phosphorus-rich and phosphorus-poor terminated interface and we show that the transmission coefficients depends on the nature of Ni2P/Au interface. Furthermore, we mimic experimental junction, by analyzing the impact of phosphorus deficiency. We show that Ni2P’s conductance is altered differently depending on whether the defect is located at the interface or deep within the spacer.