First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials

Miran, Hussein Ali Jan; Naji Abdullah, Zainab; Altarawneh, Mohammednoor; Rahman, M Mahbubur; Al-Bayati, Auday Tariq; M-T. Salman, Ebtisam

doi:10.22068/ijmse.3028

Volume 20, Issue 1 (March 2023) IJMSE 2023, 20(1): 1-12 | Back to browse issues page

‎ 10.22068/ijmse.3028

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Miran H A J, Naji Abdullah Z, Altarawneh M, Rahman M M, Al-Bayati A T, M-T. Salman E. First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials. IJMSE 2023; 20 (1) :1-12
URL: http://ijmse.iust.ac.ir/article-1-3028-en.html

First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials

Hussein Ali Jan Miran

, Zainab Naji Abdullah

, Mohammednoor Altarawneh

, M Mahbubur Rahman

, Auday Tariq Al-Bayati

, Ebtisam M-T. Salman

Abstract: (7608 Views)

This contribution evaluates the influence of Cr doping on the ground state properties of SrTiO3 Perovskite using GGA-PBE approximation. Results of the simulated model infer agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ doping levels in SrTiO3 has been investigated. Structural parameters infer that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Substituting Ti site by Cr3+ results the energy gap in being eliminated revealing a new electrical case of conducting material for the system. Furthermore, it has been noticed that Cr doping either at Sr or Ti positions could effectively develop the SrTiO3 dielectric constant properties. Consequently, Cr3+ is an effective dopant due to enhancing the optical absorption properties, thus opening up new prospects for optoelectronic applications.

Keywords: Perovskite oxide-lead-free ceramics, Cr3+ metal doping, Band gap, Elastic constants, First-principles calculations