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

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) werestudied. these properties have been investigated at three different distances between fecrp film and g-bn. inall three mentioned distances, the ground state point and the bulk modulus show that these compounds have thenecessary strength to form, and at the distance of 2.7628 ˚a, the compound is more stable than the other twodistances. at this interface, the bulk modulus is greater than its values for the pure fecrp and also the g-bncompounds. in addition, at the fecrp-bn interface, the emergence of a large magnetic moment of 13.995 μb isfound. 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 1.89ev. it is found that the bn electronic structure is n-type and the ecnls appearing in this band alignment are closeto the fermi level as donor-like.