Calculation Of Gruneisen Parameter, Compressibility, And Bulk Modulus as Functions Of Pressure In (C6H5CH2NH3)2 PBI4

Abstract

Hybrid organic-inorganic perovskites (HOIPs) exhibit multiple structural phase transitions, which result in enhanced mechanical and electronic properties of these perovskites. Order-disorder of organic components was thought to be the main factor to cause these phase transitions up to the last decade; however, recent research about HOIPs have shown that the structural phase transition also occurs with the induced pressure or temperature. The research studies related to the pressure have attracted a great deal of scholarly interest due to its contribution to the func-tionality of HOIPs in many current applications. Two-dimensional halide perovskites having been synthesized in the last few years have been increasingly studied thanks to its superior hysteresis in flexibility and mechanical properties under pressure. It is important to understand and model theoretically how induced pressure affects mechanical and electronic properties of (PMA)2PbI4 in order to develop new potential applications in optoelectronics. In this study, the isothermal mode-Grüneisen parameter, the isothermal compressibility, and the bulk modulus were calculated as functions of pressure at ambient temperature by using the calculated Raman frequencies and observed volume data for the selected IR modes in (PMA)2PbI4. These calculated parameters were compared with the observed measurements reported for the Pbca, Pccn and Pccn (isostructural) phases in the studied perovskites. The results obtained in the present study, which were highly compatible with the experimental measurements, showed that (PMA)2PbI4 is usable in optoelectronic applications.

Keywords

• Bulk Modulus
• Grüneisen Parameter
• HOIPs
• Phase Transition

References

1. Bandiello, E., Ávila, J., Gil-Escrig, L., Tekelenburg, E., Sessolo, M., & Bolink, H. J. (2016). Influence of mobile ions on the electroluminescence characteristics of methylammonium lead iodide perovskite diodes. Journal of Materials Chemistry A, 4(47), 18614-18620. doi: 10.1039/C6TA06854E
2. Birch, F. (1947). Finite Elastic Strain of Cubic Crystals. Physical Review, 71(11), 809-824. doi: 10.1103/PhysRev.71.809 Breternitz, J., & Schorr, S. (2018). What Defines a Perovskite? Advanced Energy Materials, 8(34), 1802366. doi: https://onlinelibrary.wiley.com/doi/10.1002/aenm.201802366
3. Cai, Y., Lv, J., & Feng, J. (2012). Spectral Characterization of Four Kinds of Biodegradable Plastics: Poly (Lactic Acid), Poly (Butylenes Adipate-Co-Terephthalate), Poly (Hydroxybutyrate-Co-Hydroxyvalerate) and Poly (Butylenes Succinate) with FTIR and Raman Spectroscopy. Journal of Polymers and the Environment, 21, 108-114. Doi: 10.1007/s10924-012-0534-2
4. Dou, L., Wong, A. B., Yu, Y., Lai, M., Kornienko, N., Eaton, S. W., . . . Yang, P. (2015). Atomically thin two-dimensional organic-inorganic hybrid perovskites. Science, 349(6255), 1518-1521. doi:10.1126/science.aac7660
5. Einstein, A. (1907). Die Plancksche Theorie der Strahlung und die Theorie der spezifischen Wärme. Annalen der Physik, 327(1), 180-190. doi: https://doi.org/10.1002/andp.19063270110
6. Fang, H.-H., Raissa, R., Abdu-Aguye, M., Adjokatse, S., Blake, G. R., Even, J., & Loi, M. A. (2015). Hybrid Perovskites: Photophysics of Organic–Inorganic Hybrid Lead Iodide Perovskite Single Crystals (Adv. Funct. Mater. 16/2015). Advanced Functional Materials, 25(16), 2346-2346. doi: https://doi.org/10.1002/adfm.201570107
7. Grüneisen, E. (1912). Theorie des festen Zustandes einatomiger Elemente. Annalen der Physik, 344(12), 257-306. doi: https://doi.org/10.1002/andp.19123441202
8. Kawano, N., Koshimizu, M., Sun, Y., Yahaba, N. F., Yutaka, Yanagida, T., & Asai, K. (2014). Effects of Organic Moieties on Luminescence Properties of Organic–Inorganic Layered Perovskite-Type Compounds. The Journal of Physical Chemistry C, 118(17), 9101-9106. doi: 10.1021/jp4114305

9. Kooijman, A., Muscarella, L. A., & Williams, R. M. (2019). Perovskite Thin Film Materials Stabilized and Enhanced by Zinc(II) Doping. Applied Sciences, 9(8), 1678. Doi: https://doi.org/10.3390/app9081678
10. Kurt, A. (2020). Pressure dependence of the Raman modes for orthorhombic and monoclinic phases of CsPbI3 at room temperature. Journal of Applied Physics, 128(7), 075106. doi: 10.1063/5.0012355
11. Liu, S., Li, F., Han, X., Xu, L., Yao, F., & Liu, Y. (2018). Preparation and Two-Photon Photoluminescence Properties of Organic Inorganic Hybrid Perovskites (C6H5CH2NH3)2PbBr4 and (C6H5CH2NH3)2PbI4. Applied Sciences, 8(11), 2286. Doi: https://doi.org/10.3390/app8112286
12. Mao, H.-K., Chen, X.-J., Ding, Y., Li, B., & Wang, L. (2018). Solids, liquids, and gases under high pressure. Reviews of Modern Physics, 90(1), 015007. doi: 10.1103/RevModPhys.90.015007
13. Ou, T., Liu, C., Yan, H., Han, Y., Wang, Q., Liu, X., . . . Gao, C. (2019). Effects of pressure on the ionic transport and photoelectrical properties of CsPbBr3. Applied Physics Letters, 114(6), 062105. doi: 10.1063/1.5079919
14. Ou, T., Ma, X., Yan, H., Shen, W., Liu, H., Han, Y., . . . Gao, C. (2018). Pressure effects on the inductive loop, mixed conduction, and photoresponsivity in formamidinium lead bromide perovskite. Applied Physics Letters, 113(26), 262105. doi: 10.1063/1.5063394
15. Planck, M. (1901). Ueber das Gesetz der Energieverteilung im Normalspectrum. Annalen der Physik, 309(3), 553-563. doi: https://doi.org/10.1002/andp.19013090310
16. Qin, X., Dong, H., & Hu, W. (2015). Green light-emitting diode from bromine based organic-inorganic halide perovskite. Science China Materials, 58(3), 186-191. doi: 10.1007/s40843-015-0035-4
17. Ren, X., Yan, X., Ahmad, A. S., Cheng, H., Li, Y., Zhao, Y., . . . Wang, S. (2019). Pressure-Induced Phase Transition and Band Gap Engineering in Propylammonium Lead Bromide Perovskite. The Journal of Physical Chemistry C, 123(24), 15204-15208. doi: 10.1021/acs.jpcc.9b02854
18. Ren, X., Yan, X., Gennep, D. V., Cheng, H., Wang, L., Li, Y., . . . Wang, S. (2020). Bandgap widening by pressure-induced disorder in two-dimensional lead halide perovskite. Applied Physics Letters, 116(10), 101901. doi: 10.1063/1.5143795 Stacey, F. D., & Hodgkinson, J. H. (2019). Thermodynamics with the Grüneisen parameter: Fundamentals and applications to high pressure physics and geophysics. Physics of the Earth and Planetary Interiors, 286, 42. doi: 10.1016/j.pepi.2018.10.006
19. Tian, C., Liang, Y., Chen, W., Huang, Y., Huang, X., Tian, F., & Yang, X. (2020). Hydrogen-bond enhancement triggered structural evolution and band gap engineering of hybrid perovskite (C6H5CH2NH3)2PbI4 under high pressure. Physical Chemistry Chemical Physics, 22(4), 1841-1846. doi: 10.1039/C9CP05904K
20. Wang, L., Ou, T., Wang, K., Xiao, G., Gao, C., & Zou, B. (2017). Pressure-induced structural evolution, optical and electronic transitions of nontoxic organometal halide perovskite-based methylammonium tin chloride. Applied Physics Letters, 111(23), 233901. doi: 10.1063/1.5004186
21. Wang, L., Wang, K., Xiao, G., Zeng, Q., & Zou, B. (2016). Pressure-Induced Structural Evolution and Band Gap Shifts of Organometal Halide Perovskite-Based Methylammonium Lead Chloride. The Journal of Physical Chemistry Letters, 7(24), 5273-5279. doi: 10.1021/acs.jpclett.6b02420
22. Wang, Y., Lü, X., Yang, W., Wen, T., Yang, L., Ren, X., . . . Zhao, Y. (2015). Pressure-Induced Phase Transformation, Reversible Amorphization, and Anomalous Visible Light Response in Organolead Bromide Perovskite. Journal of the American Chemical Society, 137(34), 11144-11149. doi: 10.1021/jacs.5b06346
23. Yang, S., Niu, W., Wang, A.-L., Fan, Z., Chen, B., Tan, C., . . . Zhang, H. (2017). Ultrathin Two-Dimensional Organic–Inorganic Hybrid Perovskite Nanosheets with Bright, Tunable Photoluminescence and High Stability. Angewandte Chemie International Edition, 56(15), 4252-4255. doi: https://doi.org/10.1002/anie.201701134
24. Yuan, Y., Liu, X.-F., Ma, X., Wang, X., Li, X., Xiao, J., . . . Wang, L. (2019). Large Band Gap Narrowing and Prolonged Carrier Lifetime of (C4H9NH3)2PbI4 under High Pressure. Advanced Science, 6(15), 1900240. doi: https://doi.org/10.1002/advs.201900240
25. Zhang, L., Wang, Y., Lv, J., & Ma, Y. (2017). Materials discovery at high pressures. Nature Reviews Materials, 2(4), 17005. doi: 10.1038/natrevmats.2017.5