Electronic Structure And Thermoelectric Properties In Bulk And Thin-Film Structures Of The Pr-Bi-Ni Semi-Heusler Alloy Based On First Principles And Boltzmann Semi-Classical Approach

In this paper, bulk and thin-film structures of the semi-Heusler Pr-Ni-Bi compound is investigated based on the ab initio density functional theory approach, to study the electronic structure, magnetism, and transport in these systems. Equilibrium crystal structures are obtained for the  and  phases which shows that the  phase is more stable and the application of -2.94GPa hydrostatic pressure causes a phase transition from the  phase to the  phase. Also, in the  phase, the magnetic moment of the system is larger. The calculated density of states and band structure for the  phase shows that the system has a half-metallic behavior and an energy gap equal to 0.351eV appears on the Fermi level, in the spin minority channel. The Seebeck coefficients and power factors are calculated for 200, 300 and 400 Kelvin temperatures and various chemical potentials. Results show that this compound has a moderate thermoelectric performance in the bulk structure which is notably enhanced in the thin film.