A Computational Investigation of Electronic Structure and Optical Properties of AlCuO2 and AlCu0.96Fe0.04O2: A First Principle Approach

Abstract

The synthesized compound AlCuO 2 was established and structurally characterized as the semiconductor. It is noted that there are no available data for theoretical studies, as well as computational studies. For developing theoretical studies on AlCuO 2, this study has been designed by computational tools. Applying computational approaches, the electronic structure and optical properties were calculated for the AlCuO 2 molecule, and computational tools of the CASTAP code from material studio 8.0 were used in this investigation. First of all, the band gap was recorded by 1.81 eV through the Generalized Gradient Approximation (GGA) based on the Perdew Burke Ernzerhof (PBE), and the density of state and the partial density of state were simulated for evaluating the nature of 3s 2 , 3p 1 orbital for Al, 3d 10 , 4s 1 orbital for Cu, 3d 6 , 4s 2 orbital for Fe and 2s 2 , 2p 4 orbital for O atom of AlCuO 2 . The optical properties, for instance, absorption, reflection, refractive index, conductivity, dielectric function, and loss function, were calculated. To develop the conducting nature, 4% Fe atom was doped by replacing the Cu atom on AlCuO 2 . As a result, the band gap was found at 0.00 eV having molecular formulation as AlCu 0.96 Fe 0.04 O 2 , as well as the optical conductivity and optical absorption was soared comparing with parent AlCuO 2 . From the analysis of the band gap and optical properties in AlCu 0.96 Fe 0.04 O 2 , it can be established that the semiconductor, AlCuO 2, has converted into a superconductor due to 4% Fe atom doping. DOI: http://dx.doi.org/10.17807/orbital.v13i1.1533