Investigation of electronic and thermal properties of SnN-InO by using density functional theory

Ashhadi, Mojtaba; Shabanzade Hesari, Tahereh

doi:10.47176/ijpr.24.2.11830

Investigation of electronic and thermal properties of SnN-InO by using density functional theory

Document Type : Original Article

Authors

Mojtaba Ashhadi ¹

Tahereh Shabanzade Hesari ²

¹ Department of Physics, Faculty of science, University of Sistan and Baluchestan, Zahedan, Iran

² Faculty of science, Ferdowsi University, Mashhad, Iran

https://doi.org/10.47176/ijpr.24.2.11830

Abstract

In this research, electronic and thermoelectric properties of the two-dimensional monolayer of SnN-InO were investigated using density functional theory. The SnN-InO nanostructure is a two-dimensional hexagonal thermoelectric material with an indirect band gap of 0.5 eV. Using the electronic structure, we evaluated the thermoelectric transport coefficients such as the Seebeck coefficient which is the major determinant of thermoelectric properties, electrical conductivity, electronic thermal conductivity, and figure of merit. Calculations illustrate that the Seebeck coefficient declined to some extent with increasing temperature, and had the highest value in the range of Fermi level and negative energies. Another factor to consider is the variations of the figure of merit that are negligible compared to the temperature, so it has undergone changes of about 0.2 in the temperature range of 400K which are reasonable for practical applications. Therefore, the SnN-InO nanostructure can be considered as a qualified thermoelectric material with the figure of merit as 0.9 at room temperature.

Keywords

the two-dimensional monolayer of SnN-InO

density functional theory

Seebeck coefficient

figure of merit

Subjects

Condensed Matter Physics

1. N F Hinsche, et al., Phys. Rev. B 86 (2012) 085323.
1. G Shi and E Kioupakis, Appl. Phys. 117 (2015) 065103.
2. G J Snyder and E S Toberer, Mater. 7 (2008) 105.
3. K S Novoselov, et al., Science 306 (2004) 666.
4. H Sahin and S Ciraci, Rev. B 84 (2011) 035452.
5. S Zhang, et al., Nano Lett. 17 (2017) 3434.
6. S Zhang, et al., Soc. Rev. 47 (2018) 982.
7. H J Goldmid, Semimet. 69 (2001) 1.
8. J C Zheng, Phys. China 3 (2008) 269.
9. D R Zhu, et al., E: Low Dimens. Syst. Nanostructures 124 (2020) 114214.
10. P Giannozzi, et al., Phys. Condens. Matter 21 (2009) 395502.
11. 12 J P Perdew, K Burke, and M Ernzerhof, Rev. Lett.77 (1996) 3865.
12. G K H Madsen and D. J. Singh, Phys. Commun. 175 (2006) 67.
13. A K Bhojani, et al., Appl. Phys. 135 (2024) 095106.
14. R B d Santos, et al., CrystEngComm 23 (2021) 6661.
15. N F Hinsche, et al., Rev. B 86 (2012) 085323.
16. N Gaonkar and R GVaidya, Lett. A 384 (2020) 126912.
17. L D Zhao, et al., Nature 508 (2014) 373.
18. B Peng, et al., Rep. 6 (2016) 20225.
19. G Ding, G Gao, and K Yao, Rep. 5 (2015) 9567.
20. S Yabuuchi, et al., Phys. Express 6 (2013) 025504.
21. J J Gong, et al., Chem. Chem. Phys. 18 (2016)16566.
22. S Ouardi, et al., Rev. B 82 (2010) 085108.