Computer Simulation of the Electric Transport Properties of the FeSe Monolayer

The paper deals with the model research of electric transport characteristics of stressed and non-stressed FeSe monolayers. Transmission spectra, current-voltage characteristic (CVC) and differential conductivity spectra of two-dimensional FeSe nanostructure have been calculated within the framework of the density functional theory and non-equilibrium Green’s functions (DFT + NEGF). It has been shown that the electrophysical properties depend on the geometry of the sample, the substrate, and the lattice constant. On CVC of non-stressed sample in the range from −1.2 V to −1 and from 1.2 V to 1.4 V, a region of negative differential resistance (NDR) has been observed. NDR is at both signs of the applied voltage due to the symmetry of the nanostructure. d²I/dV² is used to determine the nature of the electron-phonon interaction and the features of quasiparticle tunnelling in stressed and non-stressed samples. The results obtained can be useful for calculating new elements of 2D nanoelectronics.