INVESTIGATIONS OF STRUCTURAL AND ELECTRONIC PROPERTIES OF III – Bi SEMICONDUCTOR BINARY COMPOUNDS

USING DENSITY FUNCTIONAL THEORY

           Amusa R. A. & Oyewande E. O.

Department of Science Laboratory Technology, Federal Polytechnic, Ogun – State.

Department of Physics, University of Ibadan. Oyo – State.

Email: alade_amusa2000@yahoo.com   

ABSTRACT

Study of semiconductors physics is very important as it forms the basis for power and low current engineering. Semiconductors and their compounds are of enormous importance to information technology (IT) and Opto-electronics. To this end, band-gaps play prominent role in determining some characteristic properties of these components and devices, such properties include conductivities and optical wavelengths (Madouri D. B., 2008). In this research, structural and electronic properties of binary compounds of III-Bi semiconductors were investigated with a view to know the influence of pseudopotentials on the investigated properties of the selected compounds using first-principles (ab initio) method as embedded in Quantum espresso package. The investigated results which agreed with experiments show that the bulk moduli decrease while lattice constants increase with increasing atomic orbital’s from BBi to InBi. Interestingly, only BBi has direct energy gap while the d-orbitals have spin-orbit splitting, an attribute of spintronic devies. Though the band gaps were under estimated as predicted in some related published work, precision of the predictive power of the investigating software tool needs further improvement so that the data obtained will be better relied on and form the starting point for the manufacturing/fabrication industries in Nigeria where the alternative commercial ab-intio simulation software may prove too expensive.