Document Type : Original Research Article

Authors

• Unesco Chakma ¹
• Ajoy Kumer ²
• Kamal Bikash Chakma ¹
• Md. Tawhidul Islam ¹
• Debashis Howlader ¹
• Rasha M. K. Mohamed ³

¹ Department of Electrical and Electronic Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh

² Department of Chemistry, European University of Bangladesh, Dhaka-1216, Bangladesh

³ Chemistry Department, Faculty of Science, Assiut University, P.O. Box: 71515, Assiut, Egypt and Chemistry Department, College of Science, Jouf University, P.O. Box: 2014, Sakaka, Saudi Arabia

Abstract

Electronic band structures, the total density of state, the partial density of state, and optical properties were investigated using first principle method for SrPbO₃ though Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The band gap was recorded at 0.768 eV. The electron doping happens between similar electronic localized states of atoms in crystals where the section of the quality edge and electron quality of that is  with thermally activated. The density of state and partial density of state  were simulated for evaluating the nature of  5s, 4d for Sr, 6s, 4f, 5d, 6p for Pb and 2s, 2p for O atom for SrPbO₃ orbital travelling with the maximum valance band (MVB) to the minimum conduction band (MCB) to explain the  transition of electrons due to hybridization. The optical properties, for instance, absorption, reflection, refractive index, conductivity, dielectric function, and loss function, were calculated, which can account for the superior absorption of the visible light. The key point of this research is to determine the activity on electronics structure and optical properties for Fe doped by 6%. From the band gap and optical properties, SrPb_0.94Fe_0.06O₃ can give more conductivity than that of SrPbO_3, showing as a superconductor.

Graphical Abstract

Keywords

• Band structure
• density of states
• doping
• optical properties

Main Subjects

• Materials Chemistry