Investigation of optoelectronic properties of BiMO3/M = TM, within the full potential-linearized augmented plane wave method

Abstract

Electronic and Optical properties of BiMO3 with M = Zinc, Vanadium, Manganese, Cobalt, and Fe were studied by first principles calculations using the density functional theory. We investigated optical reflectivity, optical absorption, band structure, and Total/Partial density of state using the full potential-linearized augmented plane wave method with the generalized gradient approximation and modified beak Johnson approximation (mBJ), implemented in the Wien2k package. With the mBJ approximation the gap appears for BiCoO3 and BiFeO3, it is equal to 1.7 and 2.6 eV respectively, which is in good agreement with experimental results. While BiMO3 (M = Zn, V, Mn) presents a metallic behavior. We investigated that the optical absorption and the reflectivity is stable in visible light for the case of BiCoO3 and BiFeO3. This study predict also that the reflectivity and the optical absorption of BiMO3/M = Mn, V, Zn is high in Ultraviolet region. The appearance of a significant magnetic moment for the case of Fe and Co with considerable gap is an excellent result that can be exploited in different optoelectronic and magneto-optic applications.