Ab initio Study of Halide Double Perovskite Cs,NaAIX (X=Br,I) for Optoelectronics and Cs2NaAIX ̧(X=Br,I)  Thermoelectric Materials

Teda H. Lalrinmawii; Laihnuna; Z. Pachuau; Joel Lalbiakkimaa; G.C. Lalremruata

doi:10.22232/stj.2024.12.02.12

Authors

Teda H. Lalrinmawii Mizoram University, India
Laihnuna Mizoram University, India
Z. Pachuau Mizoram university, India
Joel Lalbiakkimaa Mizoram University, India
G.C. Lalremruata Mizoram University

DOI:

https://doi.org/10.22232/stj.2024.12.02.12

Keywords:

Dielectric function, Seebeck coefficient, Absorption coefficient, Grüneisen parameter

Abstract

Halide double perovskites represent a diverse class of materials, allowing researchers to explore a wide range of properties and functionalities. This diversity opens up opportunities for innovation in various technological applications. They can exhibit tunable bandgaps by adjusting the composition of halide ions. We present a broad theoretical exploration of Cs,NaAl(Br/I),, focusing on its prospect for advanced optoelectronic applications and thermoelectric devices. Utilizing computational simulations, we analyze the band structure, optical properties, and thermoelectric performance of this compound to determine its effectiveness in energy conversion. Cs,NaAlI, exhibits a bandgap of 2.4 eV. Moreover, our calculations reveal a promising thermoelectric efficiency of 1.006 and 1.32 at room temperature for Cs2NaAl(Br/I)。, suggesting its viability for waste heat recovery and power generation.

Author Biographies

Teda H. Lalrinmawii, Mizoram University, India

Department of Physics

Laihnuna, Mizoram University, India

Department of Physics

Z. Pachuau, Mizoram university, India

Department of Physics

Joel Lalbiakkimaa, Mizoram University, India

Department of Physics

G.C. Lalremruata, Mizoram University

Department of Physics

References

Ali, M. A., Dar, S. A., AlObaid, A. A., Al-Muhimeed, T. I., Hegazy, H. H., Nazir, G., & Murtaza, G. (2021). Appealing perspectives of structural, electronic, mechanical, and thermoelectric properties of T12 (Se, Te) C16 vacancy-ordered double perovskites. Journal of Physics and Chemistry of Solids, 159, 110258.

Ambrosch-Draxl, C., & Sofo, J. O. (2006). Linear optical properties of solids within the full-potential linearized augmented planewave method. Computer physics communications, 175(1), 1-14.

Aravindan, V., Rajarajan, A. K., Vijayanarayanan, V., & Mahendran, M. (2022). First-principles calculations on novel Co-based equiatomic quaternary heusler alloys for spintronics. Materials Science in Semiconductor Processing, 150, 106909.

Bartel, C. J., Sutton, C., Goldsmith, B. R., Ouyang, R., Musgrave, C. B., Ghiringhelli, L. M., & Scheffler, M. (2019). New tolerance factor to predict the stability of perovskite oxides and halides. Science advances, 5(2), eaav0693.

Blaha, P., Schwarz, K., Madsen, G. K., Kvasnicka, D., & Luitz, J. (2001). wien2k. An augmented plane wave+ local orbitals program for calculating crystal properties, 60(1).

Blancon, J. C., et al. (2020). First-Principles Calculations of Halide Perovskites: Methods, Accuracy, and Applications. ACS Energy Letters, 5(7), 1987-1996.

Cai, M. Q., Yin, Z., & Zhang, M. S. (2003). First-principles study of optical properties of barium titanate. Applied physics letters, 83(14), 2805-2807.

Cai, Y., Xie, W., Teng, Y. T., Harikesh, P. C., Ghosh, B., Huck, P., & Asta, M. (2019). High-throughput computational study of halide double perovskite inorganic compounds. Chemistry of Materials, 31(15), 5392-5401.

Chakraborty, S., Xie, W., Mathews, N., Sherburne, M., Ahuja, R., Asta, M., & Mhaisalkar, S. G. (2017). Rational design: A high- throughput computational screening and experimental validation methodology for lead-free and emergent hybrid perovskites. ACS Energy Letters, 2(4), 837-845.

Charef, S., Assali, A., & Boukortt, A. (2024). Optoelectronic and thermoelectric properties of novel double halide perovskites Na2AgAsX6 (X= Cl, Br) for efficient green solar cells. Materials Today Communications, 38, 108065.

Cheddadi, S., Boubendira, K., Meradji, H., Ghemid, S., Hassan, F. E. H., Lakel, S., & Khenata, R. (2017). First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs 2 MgXAs 2 (X= Si, Ge X= Si, Ge) compounds. Pramana, 89, 1-10.

—

Gaillac, R., Pullumbi, P., & Coudert, F. X. (2016). ELATE: an open-source online application for analysis and visualization of elastic tensors. Journal of Physics: Condensed Matter, 28(27), 275201.

Ghrib, T., Rached, A., Algrafy, E., Al-nauim, I. A., Albalawi, H., Ashiq, M. G. B., & Mahmood, Q. J. M. C. (2021). A new lead free double perovskites K2Ti (Cl/Br) 6; a promising materials for optoelectronic and transport properties; probed by DFT. Materials Chemistry and Physics, 264, 124435.

---

Goldschmidt, V. M. (1926). Die gesetze der krystallochemie. Naturwissenschaften, 14(21), 477-485.

Hnuna, L., & Pachuau, Z. (2023). Electronic, optical and thermoelectric properties of halide double perovskites Rb2AgInX6 (X= Cl, Br, I). Physica Scripta, 98(3), 035814.

Huma, M., Rashid, M., Mahmood, Q., Algrafy, E., Kattan, N. A., Laref, A., & Bhatti, A. S. (2021). Physical properties of lead-free double perovskites A2Sn16 (A= Cs, Rb) using ab-initio calculations for solar cell applications. Materials Science in Semiconductor Processing, 121, 105313.

Jain, A., Voznyy, O., Sargent, E. H., et al. (2018). Halide Perovskites and Their Emerging Applications. Chemical Society Reviews, 47(11), 3657-3672.

Jamal, M., Bilal, M., Ahmad, I., & Jalali-Asadabadi, S. (2018). IRelast package. Journal of Alloys and Compounds, 735, 569-579.

Kale, A. J., Chaurasiya, R., & Dixit, A. (2021). Inorganic lead-Free Cs2AuBiC16 perovskite absorber and Cu20 hole transport material based single-junction solar cells with 22.18% power conversion efficiency. Advanced Theory and Simulations, 4(3), 2000224.

Kangsabanik, J., Sugathan, V., Yadav, A., Yella, A., & Alam, A. (2018). Double perovskites overtaking the single perovskites: A set of new solar harvesting materials with much higher stability and efficiency. Physical Review Materials, 2(5), 055401.

Karim, M. M., Ganose, A. M., Pieters, L., Winnie Leung, W. W., Wade, J., Zhang, L., & Palgrave, R. G. (2019). Anion distribution, structural distortion, and symmetry-driven optical band gap bowing in mixed halide Cs2SnX6 vacancy ordered double perovskites. Chemistry of materials, 31(22), 9430-9444.

Karki, B. B., Ackland, G. J., & Crain, J. (1997). Elastic instabilities in crystals from ab initio stress-strain relations. Journal of Physics: Condensed Matter, 9(41), 8579.

Khandy, S. A., & Gupta, D. C. (2016). Structural, elastic and thermo- electronic properties of paramagnetic perovskite PbTaO 3. RSC advances, 6(53), 48009-48015.

Kong, D., Cheng, D., Wang, X., Zhang, K., Wang, H., Liu, K., & Yin, L. (2020). Solution processed lead-free cesium titanium halide perovskites and their structural, thermal and optical characteristics. Journal of Materials Chemistry C, 8(5), 1591-1597.

Kramers, H. A. (1927). The scattering of light by atoms Atti Cong. Intern. Fisica (Transactions of Volta Centenary Congress) Como, 2, 545-57.

Kronig, R. D. L. (1926). On the theory of dispersion of x-rays. Josa, 12(6), 547-557.

Li, C., Lu, X., Ding, W., Feng, L., Gao, Y., & Guo, Z. (2008). Formability of abx3 (x= f, cl, br, i) halide perovskites. Acta Crystallographica Section B: Structural Science, 64(6), 702-707.

M.A. Hadi, M. Roknuzzaman, A. Chroneos, A.K.M.A. Islam, R.V. Vovk, K. Ostrikov, S.H. Naqib, Elastic and thermodynamic properties of new (ZrTi̟)AIC2 MAX-phase solid solutions, Comput. Mater. Sci. 137 (2017) 318e326.

Madsen, G. K., Carrete, J., & Verstraete, M. J. (2018). BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Computer Physics Communications, 231, 140-145.

Mahmood, Q., Younas, M., Ashiq, M. G. B., Ramay, S. M., Mahmood, A., & Ghaithan, H. M. (2021). First principle study of lead-free double perovskites halides Rb2Pd (Cl/Br) 6 for solar cells and renewable energy devices: a quantum DFT. International Journal of Energy Research, 45(10), 14995-15004.

Murtaza, G., Alshahrani, T., Khalil, R. A., Mahmood, Q., Flemban, T. H., Althib, H., & Laref, A. (2021). Lead free double perovsites halides X2AgTIC16 (X= Rb, Cs) for solar cells and renewable energy applications. Journal of Solid State Chemistry, 297, 121988.

Nabi, M., & Gupta, D. C. (2021). Potential lead-free small band gap halide double perovskites Cs2CuMC16 (M= Sb, Bi) for green technology. Scientific reports, 11(1), 12945.

Noor, N. A., Mahmood, Q., Rashid, M., Haq, B. U., Laref, A., & Ahmad, S. A. (2018). Ab-initio study of thermodynamic stability, thermoelectric and optical properties of perovskites ATiO3 (A= Pb, Sn). Journal of Solid State Chemistry, 263, 115-122.

Noor, N. A., Saddique, M. B., Haq, B. U., Laref, A., & Rashid, M. (2018). Investigations of half-metallic ferromagnetism and thermoelectric properties of cubic XCrO, (X= Ca, Sr, Ba) compounds via first- principles approaches. Physics Letters A, 382(42-43), 3095-3102.

NREL (2020). A Comprehensive Review of Double Perovskites for Optoelectronic Applications. Journal of Physical Chemistry Letters, 11(15), 5963-5971.

Otero-de-la-Roza, A., Abbasi-Pérez, D., & Luaña, V. (2011). Gibbs2: A new version of the quasiharmonic model code. II. Models for solid- state thermodynamics, features and implementation. Computer Physics Communications, 182(10), 2232-2248.

Pan, R. K., Wang, H. C., Shi, T. T., Tian, X., & Tang, B. Y. (2016). Thermal properties and thermoelasticity of L12 ordered Al ̧RE (RE= Er, Tm, Yb, Lu) phases: a first-principles study. Materials & Design, 102, 100-105.

Penn, D. R. (1962).Wave number dependent dielectric function of semiconductors. Physical Review, 128(5), 2093

Reshak, A. H., Fedorchuk, A. O., Lakshminarayana, G., Alahmed, Z. A., Kamarudin, H., & Auluck, S. (2013). Influence of different exchange correlation potentials on band structure and optical constant calculations of ZrGa2 and ZrGe2 single crystals. Computational materials science, 78, 134-139.

---

Saeed, Y., Amin, B., Khalil, H., Rehman, F., Ali, H., Khan, M. I., & Shafiq, M. (2020). Cs 2 NaGaBr 6: a new lead-free and direct band gap halide double perovskite. RSC advances, 10(30), 17444-17451.

Slavney, A. H., Hu, T., Lindenberg, A. M., & Karunadasa, H. I. (2016). A bismuth-halide double perovskite with long carrier recombination lifetime for photovoltaic applications. Journal of the American chemical society, 138(7), 2138-2141.

Takeuchi, T. (2009). Conditions of electronic structure to obtain large dimensionless figure of merit for developing practical thermoelectric materials. Materials transactions, 50(10), 2359-2365.

Tran, F., & Blaha, P. (2009). Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Physical review letters, 102(22), 226401.

Tritt, T. M., & Rowe, D. (2005). Thermoelectrics handbook: macro to nano. Thermoelectrics Handbook: Macro to Nano.

Volonakis, G., Haghighirad, A. A., Milot, R. L., Sio, W. H., Filip, M. R., Wenger, B., ... & Giustino, F. (2017). Cs2InAgC16: a new lead-free halide double perovskite with direct band gap. The journal of physical chemistry letters, 8(4), 772-778.

Yang, J., Qiu, P., Liu, R., Xi, L., Zheng, S., Zhang, W., & Yang, J. (2011). Trends in electrical transport of p-type skutterudites R Fe Sb 12 (R= Na, K, Ca, Sr, Ba, La, Ce, Pr, Yb) from first-principles calculations and Boltzmann transport theory. Physical Review B, 84(23), 235205.

Yousuf, S., & Gupta, D. C. (2017). Investigation of electronic, magnetic and thermoelectric properties of Zr2NiZ (Z= Al, Ga) ferromagnets. Materials Chemistry and Physics, 192, 33-40.

Zelai, T., Mustafa, G. M., Alotaibi, S., Younas, B., Alhajri, F., Saba, S., & Mahmood, Q. (2024). Study of electronic, mechanical, thermoelectric, and optical aspects of K2AlAg (Br/I) 6 for solar cells, and energy storage applications. Inorganic Chemistry Communications, 163, 112344.

Zhang, Y., Li, L., Bai, W., Shen, B., Zhai, J., & Li, B. (2015). Effect of CaZrO 3 on phase structure and electrical properties of KNN-based lead- free ceramics. RSC Advances, 5(25), 19647-19651.

Zhao, L. D., Tan, G., & Kanatzidis, M. G. (2016). Thermoelectric Performance of Halide Perovskites. Nature Reviews Materials, 1(10), 16075.

Ziane, M. I., Bensaad, Z., Labdelli, B., & Bennacer, H. (2014). First- principles study of structural, electronic and optical properties of III-arsenide binary GaAs and InAs, and III-nitrides binary GaN and InN: Improved density-functional-theory Study. Sensors & transducers, 27(5), 374.

Ab initio Study of Halide Double Perovskite Cs,NaAIX (X=Br,I) for Optoelectronics and Cs2NaAIX ̧(X=Br,I) Thermoelectric Materials

Authors

DOI:

Keywords:

Abstract

Author Biographies