Perovskite-structure TlBO3 (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme

Wakil Hasan; Adeeb Mahamud Hossain; Md Rasheduzzaman; Md Atikur Rahman; Md Mukter Hossain; K Rashel Mohammad; Raihan Chowdhury; Khandaker Monower Hossain; M Moazzam Hossen; Md Zahid Hasan

doi:10.1039/d2ra04273h

Perovskite-structure TlBO₃ (B = Cr, Mn) for thermomechanical and optoelectronic applications: an investigation via a DFT scheme

RSC Adv. 2022 Sep 27;12(42):27492-27507. doi: 10.1039/d2ra04273h. eCollection 2022 Sep 22.

Affiliations

¹ Department of Electrical and Electronic Engineering, International Islamic University Chittagong Kumira Chittagong 4318 Bangladesh rashedbscm@gmail.com zahidhasan.02@gmail.com.
² Department of Physics, Pabna University of Science and Technology Pabna 6600 Bangladesh.
³ Department of Physics, Chittagong University of Engineering and Technology (CUET) Chattogram 4349 Bangladesh mukter_phy@cuet.ac.bd.
⁴ Department of Materials Science and Engineering, University of Rajshahi Rajshahi 6205 Bangladesh.

Abstract

First-principles-based DFT calculations have been carried out to analyze the structural, mechanical, elastic anisotropic, Vickers hardness, electronic, optical, and thermodynamic properties of TlBO₃ (B = Cr, Mn) for the first time. We determined the lattice parameters, which are in good agreement with the previous results. The Born criteria was ensured by the elastic constants, which also confirms the ductility of the solid. The elastic constants were also used to evaluate and analyze some related physical properties. The values of Vickers hardness were calculated to determine the hardness and relative application of both TlCrO₃ and TlMnO₃. Though the metallic characteristics were evaluated via the investigation of the electronic band structure and density of states, both TlCrO₃ and TlMnO₃ reveal semiconducting behavior under spin-orbit polarization with up-spin and down-spin configurations. Significant constants such as absorption, conductivity, reflectivity, dielectric, loss function, and refractive index were also considered and determined without spin and with spin. As a result, various possible electronic, optical, and optoelectronic applications were predicted. TlBO₃ (B = Cr, Mn) was also found to be reliable for thermal barrier coating (TBC) as indicated by the evaluated values of thermal conductivity and Debye temperature.