Perovskite-Structure Tlbo3(B = Cr, Mn) For Optoelectronic And Thermo-Mechanical Application: A DFT Investigation

Abstract

First-principles-based DFT calculations have been carried out to analyse 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 well accustomed to the previous results. The Born criteria are ensured by the elastic constants, also confirming ductility in the solid’s nature. The elastic constants are also used to evaluate and analyse some related physical properties. The values of Vickers hardness are calculated to determine the hardness and relative application for both TlCrO3 and TlMnO3. Metallic characteristics are evaluated via the investigation of electronic band structure and density of states. Significant constants such as absorption, conductivity, reflectivity, dielectric, loss function, and refractive index are also considered and deliberated in specifics. 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 the evaluated value of thermal conductivity and Debye temperature indicates