Prediction of new KVBi monolayer stability and electronic, magneto-optic and thermoelectric properties

Abstract

ABSTRACT In this paper, we investigate the electronic, mechanical, magneto-optic and thermoelectric properties of a d0-d half-Heusler monolayer, named KVBi Heuslerene. We prove that this material is stable from static and dynamic views, using both E-V and phonon dispersion curves. We also find out this material is metal in the spin-up while it is a semiconductor in the spin-down. Moreover, it is indicated that KVBi Heuslerene is a proper candidate for magneto=optic applications. Besides, it is also illustrated that this material possesses interesting features in thermoelectric applications.