Influence of Ca doping in structural, electronic, optical and mechanical properties of Ba1-xCaxTiO3 perovskite from first-principles investigation

Zahid Hasan; M Atikur Rahman; Dipta Kumar Das; Hasan Khaled Rouf

doi:10.1038/s41598-023-36719-8

Influence of Ca doping in structural, electronic, optical and mechanical properties of Ba_1-xCa_xTiO₃ perovskite from first-principles investigation

Sci Rep. 2023 Jun 28;13(1):10487. doi: 10.1038/s41598-023-36719-8.

Authors

Zahid Hasan¹, M Atikur Rahman², Dipta Kumar Das³, Hasan Khaled Rouf³

Affiliations

¹ Department of Electrical and Electronic Engineering, Southeast University, Dhaka, 1208, Bangladesh. zahid.hasan@seu.edu.bd.
² Department of Electrical and Electronic Engineering, University of Chittagong, Chittagong, 4331, Bangladesh. atikursomon1@gmail.com.
³ Department of Electrical and Electronic Engineering, University of Chittagong, Chittagong, 4331, Bangladesh.

Abstract

Nowadays, perovskite materials are well known for electronics and optoelectronics applications. We have investigated a potential candidate for those applications to compare the applicability in optoelectronics, photorefractive and photovoltaic (PV) devices. The systematic comparative study of the structural, electronic, optical, mechanical, and thermodynamic properties of pure BaTiO₃ and Ca doped BaTiO₃ (Ba_1-xCa_xTiO₃ where x = 0.125, 0.25, 0.375, 0.500, 0.625) perovskite have been carried out using first-principles and density-functional-theory calculations as recently this material was mostly experimented. The measured structural parameters from the geometrically optimized structure of cubic BT ceramic compared with the other theoretical values. A crystal phase transition occurs when doping content x = 0.25. The electronic band structure shows that the nature of the bandgap is changed from indirect bandgap to direct bandgap energy at G-point after doping the Ca atom into BaTiO₃ (BT) crystal. Doping of Ca into BT has led to bandstructure modification including conduction band (CB) shifting toward the higher energy level. Electronic properties have been reported to examine the contribution of different orbitals to the CB and to the valance band (VB). This study investigated the modification of optical properties such as absorption, reflectivity, refractive index, extinction coefficient, conductivity, dielectric function and loss function at the energy range from 0 to 30 eV. The prominent absorption peak and optical energy were observed at the UV light energy region. Based on the optical behavior of the material this theoretical research suggests that the doped BT solution is a suitable candidate for photorefractive and optoelectronic devices. Different elastic constants reveal mechanical stability and the existence of the covalent bond of those compounds. Debye temperature increases with doping content. Hence modification of BaTiO₃ crystal by Ca atom significantly develop various properties that led it to multifunctional applications.