First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO 3 : For renewable energy applications

• Published in: Journal of computational chemistry 2024-05, Vol.45 (13), p.1008-1016
• Main Authors: Lakra, Sangeeta, Mukherjee, S K
• Format: Article
• Language: English
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.27308

The structural, optoelectronics, and transport properties of TlTaO compounds were determined utilizing the full potential augmented plane wave approach using first-principle method. We have considered the generalized gradient approximation for structural optimization and modified Becke-Johnson for electronic properties. The electronic properties reveal that the studied TlTaO possesses direct bandgap of magnitude 1.52 eV. Between 0 and 12 eV, optical spectra calculations are made, taking into account the real and imaginary parts of the dielectric function, refractive index, and loss function. The transport properties are estimated considering Boltzmann transport theory. The Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor are all assessed using the Boltzmann transport theory. The optimized thermoelectric response of the examined TlTaO is produced by the improved carrier mobility, which also improves the thermoelectric efficiency of the TlTaO . The obtained results will act as a theoretical road map for upcoming experimental and commercial TlTaO applications.