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The electronic properties reveal that the studied TlTaO3<\/jats:sub> possesses direct bandgap of magnitude 1.52\u2009eV. Between 0 and 12\u2009eV, 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 TlTaO3<\/jats:sub> is produced by the improved carrier mobility, which also improves the thermoelectric efficiency of the TlTaO3<\/jats:sub>. The obtained results will act as a theoretical road map for upcoming experimental and commercial TlTaO3<\/jats:sub> applications.<\/jats:p>","DOI":"10.1002\/jcc.27308","type":"journal-article","created":{"date-parts":[[2024,1,11]],"date-time":"2024-01-11T10:14:03Z","timestamp":1704968043000},"page":"1008-1016","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["First principle studies on structural, elastic, electronic, optical, and thermoelectric properties of new perovskite TlTaO3<\/sub>: For renewable energy applications"],"prefix":"10.1002","volume":"45","author":[{"given":"Sangeeta","family":"Lakra","sequence":"first","affiliation":[{"name":"Department of Physics Birla Institute of Technology Ranchi India"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-3538-1643","authenticated-orcid":false,"given":"S. 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