The interface of FeCrP film with graphene-like BN: electronic, band alignment, and thermoelectric properties

Based on the Density Functional Theory (DFT) and Generalized Gradient Approximation (GGA), the structural, electronic, and band alignment properties of the interface of FeCrP film with graphene-like BN (g-BN) were studied. These properties have been investigated at three different distances between FeCrP film and g-BN. In all three mentioned distances, the ground state point and the bulk modulus show that these compounds have the necessary strength to form, and at the distance of 2.7628 ˚A, the compound is more stable than the other two distances. At this interface, the bulk modulus is greater than its values for the pure FeCrP and also the g-BN compounds. In addition, at the FeCrP-BN interface, the emergence of a large magnetic moment of 13.995 μB is found. Based on the mBJ approximation, this interface has a half-metallic characteristic and in the minority spin, it has a direct bandgap of 0.41 eV spin flip. At this interface, the Schottky height was obtained to be about 1.89 eV. It is found that the BN electronic structure is n-type and the ECNLs appearing in this band alignment are close to the Fermi level as donor-like.