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

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.

References

1. F. J. Disalvo, “Thermoelectric cooling and power generation,” Science, 285 (5428), 703–706, 1999.
2. L. E. Bell, “Cooling, heating, generating power, and recovering waste heat with thermoelectric systems,” Science, 321 (5895), 1457–1461, 2008.
3. S. Raoux, W. Wełnic, and D. Lelmini, “Phase change materials and their application to nonvolatile memories,” Chem. Rev., 110 (1), 240–267, 2010.
4. N. P. Padture, M. Gell, and E. H. Jordan, “Thermal barrier coatings for gas-turbine engine applications,” Science, 296 (5566), 280–284, 2002.
5. G. Ding, J. He, Z. Cheng, X. Wang, and S. Li, “Low lattice thermal conductivity and promising thermoelectric figure of merit of Zintl type TlInTe2,” J. Mater. Chem. C, 6 (48), 13269–13274, 2018.
6. N. Mamedov, K. Wakita, A. Ashida, T. Matsui, and K. Morii, “Super thermoelectric power of one-dimensional TlInSe2,” Thin Solid Films, 499 (1–2), 275–278, 2006.
7. M. Isik and N. M. Gasanly, “Effect of thallium (Tl) substitution for indium (In) on ellipsometric characteristics of TlInSe2 single crystals,” Mater. Sci. Semicond. Process., 134 (June), 106005, 2021.
8. S. H. Jabarov et al., “Structural and elastic properties of TlInSe2 at high pressure,” Solid State Sci., 111 (June), 106343, 2021.

9. K. Schwarz, P. Blaha, and S. B. Trickey, “Electronic structure of solids with WIEN2k,” Mol. Phys., 108 (21–23), 3147–3166, 2010.
10. K. Schwarz and P. Blaha, “Solid state calculations using WIEN2k,” Comput. Mater. Sci., 28 (2), 259–273, 2003.
11. K. Schwarz, P. Blaha, and G. K. H. Madsen, “Electronic structure calculations of solids using the WIEN2k package for material sciences,” Comput. Phys. Commun., 147 (1–2), 71–76, 2002.
12. K. Schwarz, “DFT calculations of solids with LAPW and WIEN2k,” J. Solid State Chem., 176 (2), 319–328, 2003.
13. J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett., 77 (18), 3865–3868, 1996.
14. F. Tran and P. Blaha, “Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential,” Phys. Rev. Lett., 102 (22), 5–8, 2009.
15. D. Koller, F. Tran, and P. Blaha, “Improving the modified Becke-Johnson exchange potential,” Phys. Rev. B - Condens. Matter Mater. Phys., 85 (15), 1–8, 2012.
16. J. Banys, F. R. Wondre, and G. Guseinov, “Powder diffraction study of TlGaTe2, TlInTe2 and TlInSe2,” Mater. Lett., 9 (7–8), 269–274, 1990.
17. F. D. Murnaghan, “The compressibility of media under extreme pressures,” Proc. Natl. Acad. Sci. U. S. A., 30 (9), pp. 244–247, 1944.
18. A. M. Panich, “Electronic properties and phase transitions in low-dimensional semiconductors,” J. Phys. Condens. Matter, 20 (29), 293202, 2008.
19. G. S. Orudzhev, N. A. Ismayilova, and V. N. Jafarova, “Electronic structure and effective masses of TlInSe2 under pressure,” Mater. Sci. Pol., 35 (4), 857–860, 2017.
20. G. D. Guseinov, A. M. Ramazanzade, E. M. Kerimova, and M. Z. Ismailov, “About a group of three-component compounds being analogous to binary semiconductors of the AIII BVI type,” Phys. Status Solidi, 22 (2), K117–K122, 1967.
21. M. Hanias, A. Anagnostopoulos, K. Kambas, and J. Spyridelis, “On the non-linear properties of TlInX2 (X = S, Se, Te) ternary compounds,” Phys. B Condens. Matter, 160 (2), 154–160, 1989.
22. K. R. Allakhverdiev, T. G. Niamedov, V. E. Shteinshreiber, and I. K. Efendieva, “Fundamental Absorption Edge of TlSe and TlInTe2 Crystals,” 127 (1), K55-K60, 1985.
23. M. A. Khan, A. Kashyap, A. K. Solanki, T. Nautiyal, and S. Auluck, “Interband optical properties of Ni3Al,” Phys. Rev. B, 48 (23), 16974–16978, 1993.
24. F. Wooten, Optical Properties of Solids, Academic Press, 1972, pp. 1-260.
25. C. Ambrosch-Draxl and J. O. Sofo, “Linear optical properties of solids within the full-potential linearized augmented planewave method,” Comput. Phys. Commun., 175 (1), 1–14, 2006.
26. G. K. H. Madsen and D. J. Singh, “BoltzTraP. A code for calculating band-structure dependent quantities,” Comput. Phys. Commun., 175 (1), 67–71, 2006.