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

Abstract

The synthesized compound AlCuO₂ 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 AlCuO₂ 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 3s², 3p¹ orbital for Al, 3d¹⁰, 4s¹ orbital for Cu, 3d⁶, 4s² orbital for Fe and 2s², 2p⁴ orbital for O atom of AlCuO₂. 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 AlCuO₂. As a result, the band gap was found at 0.00 eV having molecular formulation as AlCu_0.96Fe_0.04O₂, as well as the optical conductivity and optical absorption was soared comparing with parent AlCuO₂. From the analysis of the band gap and optical properties in AlCu_0.96Fe_0.04O₂, 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