Thermoelectric Properties of Antiperovskite X₃SiO (X = Sr and Ba)

Abstract:

Thermoelectric materials are useful for various application in daily life. Their application such as sensors, generators and electronic components, making thermoelectric materials widely studied. Antiperovskite compounds that can have semiconducting behaviour is probable candidate for thermoelectric materials. In this article, thermoelectric properties of anti-perovskite X₃SiO (X = Sr and Ba) were investigated using density functional theory (DFT) method and Boltzmann Transport Equations (BTE). Electronic properties such as band structure, partial density of states were computed using the generalized gradient approximation with Perdew-Burke-Ernzerhof (GGA-PBE) functional in CASTEP code. The thermoelectric properties such as Seebeck coefficient, electrical conductivity, and power factor are calculated using BoltzTraP code that utilised BTE. The calculated band structures of Ba₃SiO and Sr₃SiO show that these compounds having semiconductor behaviour with direct band gap of 0.44 and 0.43 eV respectively at Γ-Γ k-point. It was found that Ba₃SiO is a better candidate for thermoelectric materials due to its higher Seebeck coefficient (-4.90 10^-4 V/K) at room temperature compared to calculated Seebeck coefficient (-5.84 10^-4 V/K) of Sr₃SiO. The power factor value of Ba₃SiO which is 2.96 x 10^-4 W/mK² is also higher compared to power factor of Sr₃SiO at 7.12 x 10^-7 W/mK² at room temperature.

• Periodical: Advanced Materials Research (Volume 1183)
• Pages: 15-23
• DOI: https://doi.org/10.4028/p-w8tNaN
• Online since: March 2025
• Authors: Muhammad Sholihin A. Rahim*, Abdullah Chik, Yeoh Cheow Keat
• Keywords: Antiperovskites, Density Functional Theory (DFT), Semiconductor Materials, Structural Properties, Thermoelectric Properties

References

[1] L. Yang, Z. G. Chen, and J. Zou, High-Performance Thermoelectric Materials for Solar Energy Application, Emerging Materials for Energy Conversion and Storage, Elsevier. (2018) 3–38.

DOI: 10.1016/b978-0-12-813794-9.00001-6

[2] M. Wolf, R. Hinterding, & A. Feldhoff, High Power Factor vs. High zT—A Review of Thermoelectric Materials for High-Temperature Application, Entropy. (2019) 1058.

DOI: 10.3390/e21111058

[3] M. Bilal, S. Jalali-Asadabadi, R. Ahmad, and I. Ahmad, Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory, J. Chem. 2015 (2015) 1–11.

DOI: 10.1155/2015/495131

[4] J. Nuss, C. Mühle, K. Hayama, V. Abdolazimi, and H. Takagi, Tilting structures in inverse perovskites, M3TtO (M = Ca, Sr, Ba, Eu; Tt = Si, Ge, Sn, Pb), Acta Crystallogr. Sect. B Struct. Sci. Cryst. Eng. Mater, 71. (2015) 300–312.

DOI: 10.1107/s2052520615006150

[5] M. Ochi and K. Kuroki, Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley Degeneracy, Phys. Rev. Appl. 12 (2019) 034009.

DOI: 10.1103/physrevapplied.12.034009

[6] T. H. Hsieh, J. Liu & L. Fu, Topological crystalline insulators and Dirac octets in antiperovskites, Phys. Rev. B. (2014) 081112.

DOI: 10.1103/physrevb.90.081112

[7] Y. Okamoto, A. Sakamaki & K. Takenaka, Thermoelectric properties of antiperovskite calcium oxides Ca3PbO and Ca3SnO, J. Appl. Phys. (2016) 205106.

DOI: 10.1063/1.4952393

[8] M. Hassan, A. Shahid, Q. Mahmood, Structural, electronic, optical and thermoelectric investigations of antiperovskites A3SnO (A= Ca, Sr, Ba) using density functional theory, Solid State Commun. 270 (2018) 92–98.

DOI: 10.1016/j.ssc.2017.11.019

[9] T. Kariyado, M. Ogata, Evolution of band topology by competing band overlap and spin-orbit coupling: twin Dirac cones in Ba3SnO as a prototype, Phys. Rev. Mater. 1 (2017), 06120

DOI: 10.1103/physrevmaterials.1.061201

[10] X. He, S. Kimura, T. Katase, T. Tadano, S. Matsuishi, M. Minohara, H. Hiramatsu, H. Kumigashira, H. Hosono & T. Kamiya, Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity, Adv. Sci. 11 (2023) 2307058.

DOI: 10.1002/advs.202307058

[11] K. Haddadi, A. Bouhemadou, L. Louail & S. Bin-Omran, Inverse-perovskite oxides with , Ge, Sn, Pb: Structural, elastic and thermal properties. Solid State Commun. 150 (2010)1995–2000.

DOI: 10.1016/j.ssc.2010.08.021

[12] M. D. Segall , Philip J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark and M. C. Payne, First-principles simulation: Ideas, illustrations and the CASTEP code, J. Phys. Condens. Matter. 14 (2002) 2717–2744.

DOI: 10.1088/0953-8984/14/11/301

[13] J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 18 (1996) 3865–3868.

DOI: 10.1103/physrevlett.77.3865

[14] J. Carrete, B. Vermeersch, A. Katre, A. van Roekeghem, T. Wang, G. K. H. Madsen & N. Mingo, almaBTE : A solver of the space–time dependent Boltzmann transport equation for phonons in structured materials, Comput. Phys. Commun. 220, (2017) 351–362.

DOI: 10.1016/j.cpc.2017.06.023

[15] Chelikowsky, J. R. Nanostructures, Electronic Structure of, Encyclopedia of Condensed Matter Physics, Academic Press, Austin, TX, USA, 2005, p.51–58.

DOI: 10.1016/b0-12-369401-9/00468-x

[16] B. Huang and J. D. Corbett, Orthorhombic Inverse Perovskitic Ba3TtO (Tt = Ge, Si) as Zintl phases, Zeitschrift fur Anorg. und Allg. Chemie. 624 (1998) 1787–1790.

DOI: 10.1002/(sici)1521-3749(1998110)624:11<1787::aid-zaac1787>3.0.co;2-p

[17] A. Velden and M. Jansen, Zur Kenntnis der inversen Perowskite M3TO (M = Ca, Sr, Yb; T = Si, Ge, Sn, Pb), Zeitschrift für anorganische und allgemeine Chemie. 630 (2004) 234–238.

DOI: 10.1002/zaac.200300313

[18] A. C. Garcia-Castro, R. Ospina, and J. H. Quintero, Octahedral distortion and electronic properties of the antiperovskite oxide Ba3SiO: First principles study, J. Phys. Chem. Solids. 136 (2020) 109126.

DOI: 10.1016/j.jpcs.2019.109126

[19] D. H. Fabini, M. Koerner, and R. Seshadri, Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies, Chem. Mater. 31 (2019) 1561–1574.

DOI: 10.1021/acs.chemmater.8b04542

[20] S. Naz, Z. Ali, S. Mehmood, I. Khan, and I. Ahmad, Spin-orbit coupling effect on the optoelectronic and thermoelectric properties of the perovskites A3SnO (A = Ca, Sr and Ba), Mater. Sci. Semicond. Process. 132 (2021) 105905.

DOI: 10.1016/j.mssp.2021.105905

[21] K. Adithya and A. Zlatan, Materials selection rules for optimum power factor in two-dimensional thermoelectrics. J. Phys. Mater. 3 (2020) 015005.

DOI: 10.1088/2515-7639/ab4600

[22] B. Sawicki, E. Tomaszewicz, M. Piątkowska, T. Groń, H. Duda, and K. Górny, Correlation between the band-gap energy and the electrical conductivity in MPr2W2O10 tungstates (Where M = Cd, Co, Mn), Acta Phys. Pol. A. 129 (2016) A94–A96.

DOI: 10.12693/aphyspola.129.a-94

[23] X. Yang, Z. Sun, G. Ge & J. Yang, Enhanced Power Factor and Ultralow Lattice Thermal Conductivity Induced High Thermoelectric Performance of BiCuTeO/BiCuSeO Superlattice, Materials. 16 (2023) 4318.

DOI: 10.3390/ma16124318

[24] A. M. Ganose, A. J. Jackson & D. O. Scanlon, sumo: Command-line tools for plotting and analysis of periodic ab initio calculations. J. Open Source Softw. 3 (2018) 717.

DOI: 10.21105/joss.00717