The Effect of Na Atom on TlInSe2 and TlInTe2 Compounds

Year 2023, Volume: 18 Issue: 2, 76 - 87, 22.06.2023

İsmail Yücel

https://doi.org/10.29233/sdufeffd.1207660

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.

Thanks

The numerical calculations reported in this paper were fully performed in Physics Department at Suleyman Demirel University. Thanks to Prof. Dr. Seyfettin Çakmak, faculty member of the Physics department at Suleyman Demirel University.

Na Atomunun TlInSe2 ve TlInTe2 Bileşikleri Üzerindeki Etkisi

Abstract

Termoelektrik malzemeler, elektronik cihazlar ve veri depolama gibi teknolojik alanlarda yaygın olarak kullanılan uygulamalara sahiptir. TlInSe2 ve TlInTe2 bileşikleri bu termoelektrik malzemeler arasında yerini almaktadır. Bu çalışmada TlInSe2, TlInTe2, Tl0.75Na0.25InSe2 ve Tl0.75Na0.25InTe2 bileşiklerinin yapısal, elektronik ve optik özellikleri DFT tabanlı WIEN2k programı ile incelenirken, başka bir program olan BoltzTrap ile termoelektrik özellikleri hesaplanmıştır. Band yapısı hesabından tüm bileşiklerin dolaylı bant aralığı özellikleri gösterdiği bulunmuştur. Tl0.75Na0.25InTe2 bileşiğinin bant aralığı enerjisinin elektromanyetik spektrumda yer değiştirdiği tespit edilmiştir. Optik özelliklerin tüm bileşikler için yöne bağlı olarak değiştiği bulunmuştur. Son olarak sıcaklığa bağlı olarak termoelektrik parametreler hesaplanmıştır. Özellikle Na katkılı bileşikler için elde edilen sonuçların deneysel çalışmalar için öncü bir referans olacağı düşünülmektedir.

Keywords

WIEN2k, Elektronik, Termoelektrik, Optik

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