The Effect of Na Atom on TlInSe2 and TlInTe2 Compounds

Abstract

Thermoelectric materials have widely used applications in technological areas such as electronic devices and data storage. TlInSe2 and TlInTe2 compounds are among these thermoelectric materials. In this study, while the structural, electronic, and optical properties of TlInSe2, TlInTe2, Tl0.75Na0.25InSe2 and Tl0.75Na0.25InTe2 compounds have been examined with the WIEN2k program based on DFT, their thermoelectric properties have been calculated with another program BoltzTrap. The electronic calculations show that, all compounds exhibit indirect band gap properties. In addition, the band gap energy of Tl0.75Na0.25InSe2 is shifted in the electromagnetic spectrum. The optical properties are found to change depending on the direction for all compounds. Finally, the thermoelectric parameters have been calculated depending on temperature. It is thought that especially the results for Na-doped compounds will be a leading reference for experimental studies.

Keywords

• wien2k
• electronic
• thermoelectric
• optic.
• wien2k
• elektronik
• termoelektrik
• optik