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First-principle Insight into Structural, Electronic, Optical and Elastic Properties of AgXF3 (Cr, Zr) Halide Perovskite Materials for Application of Reflective Coating

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Abstract

A new group of halides AgXF3 (X = Cr, Zr) compounds having perovskite structures were studied via the first principle approach supported on DFT, coded within WEIN2K and their properties were extensively investigated. Both AgCrF3 and AgZrF3 materials were confirmed to have the stability in the cubic structures because of having the Gold-Schmidt tolerance factor values in the range of stability. The band-gap information of all these materials were gathered by using the method of the modified Becke-Johnson potential. The metallic nature was found for the studied materials. The material AgCrF3 showed the greater tendency to restrain both the alteration in shape as well as in volume. Both AgXF3 and AgXF3 materials the showed nature of ductility, which was confirmed from both the Poisson’s ratio and Pugh’s ratio calculations and also the ionic nature of bonding was detected for all the studied materials. Moreover, the high optical reflectivity for both compounds are found. The obtained metallic nature and high optical reflectivity make them appropriate for electrode material and reflective coating.

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References

  1. H.D. Megaw, Crystal structure of barium titanate. Nature. 155(3938), 484–485 (1945)

    Article  CAS  Google Scholar 

  2. J. Iqbal, H. Liu, H. Hao, A. Ullah, M. Cao, Z. Yao, Phase, microstructure, and microwave dielectric properties of a new ceramic system:(1 – x) mg (Ti0. 95Sn0. 05) O3–xCaTiO3. Ceram. Int. 43(16), 14156–14160 (2017)

    Article  CAS  Google Scholar 

  3. A. Kojima, K. Teshima, Y. Shirai, T. Miyasaka, Organometal halide perovskites as visible-light sensitizers for photovoltaic cells. J. Am. Chem. Soc. 131(17), 6050–6051 (2009)

    Article  CAS  PubMed  Google Scholar 

  4. F. Deschler, M. Price, S. Pathak, L.E. Klintberg, D.D. Jarausch, R. Higler, R.H. Friend, High photoluminescence efficiency and optically pumped lasing in solution-processed mixed halide perovskite semiconductors. J. Phys. Chem. Lett. 5(8), 1421–1426 (2014)

    Article  CAS  PubMed  Google Scholar 

  5. A. Glushkova, P. Andricevic, R. Smajda, B. Náfrádi, M. Kollar, V. Djokic, E. Horvath, Ultrasensitive 3D aerosol-jet-printed perovskite X-ray photodetector. ACS nano. 15(3), 4077–4084 (2021)

    Article  CAS  PubMed  Google Scholar 

  6. E.Y. Tiguntseva, G.P. Zograf, F.E. Komissarenko, D.A. Zuev, A.A. Zakhidov, S.V. Makarov, Y.S. Kivshar, Light-emitting halide perovskite nanoantennas. Nano Lett. 18(2), 1185–1190 (2018)

    Article  ADS  CAS  PubMed  Google Scholar 

  7. J.A. Sichert, Y. Tong, N. Mutz, M. Vollmer, S. Fischer, K.Z. Milowska, J. Feldmann, Quantum size effect in organometal halide perovskite nanoplatelets. Nano Lett. 15(10), 6521–6527 (2015)

    Article  ADS  CAS  PubMed  Google Scholar 

  8. Chen, M., Yang, J., Wang, Z., Xu, Z., Lee, H., Lee, H., … Kim, J. T. Perovskite Nanoprinting:3D Nanoprinting of Perovskites (Adv. Mater. 44/2019). Advanced Materials, 31(44), 1970310 (2019)

  9. Chen, M., Hu, S., Zhou, Z., Huang, N., Lee, S., Zhang, Y., … Tae Kim, J. Three-dimensional perovskite nanopixels for ultrahigh-resolution color displays and multilevel anticounterfeiting.Nano Letters, 21(12), 5186–5194 (2021)

  10. M. Kubicek, A.H. Bork, J.L. Rupp, Perovskite oxides–a review on a versatile material class for solar-to-fuel conversion processes. J. Mater. Chem. A 5(24), 11983–12000 (2017)

    Article  CAS  Google Scholar 

  11. Pandey, R., Vats, G., Yun, J., Bowen, C. R., Ho-Baillie, A. W., Seidel, J., … Seok,S. I. Mutual insight on ferroelectrics and hybrid halide perovskites: a platform for future multifunctional energy conversion. Advanced Materials, 31(43), 1807376 (2019)

  12. W.J. Yin, B. Weng, J. Ge, Q. Sun, Z. Li, Y. Yan, Oxide perovskites, double perovskites and derivatives for electrocatalysis, photocatalysis, and photovoltaics. Energy Environ. Sci. 12(2), 442–462 (2019)

    Article  CAS  Google Scholar 

  13. J. Iqbal, H. Liu, H. Hao, A. Ullah, M. Cao, Z. Yao, A. Manan, Mg, (Ti0.95Sn0.05)O3–(Ca0.8Sr0.2)TiO3 ceramics: phase, microstructure, and microwave dielectric properties. J. Alloys Compd. 742, 107–111 (2018)

    Article  CAS  Google Scholar 

  14. S.I. Seok, T.F. Guo, Halide perovskite materials and devices. MRS Bull. 45(6), 427–430 (2020)

    Article  ADS  CAS  Google Scholar 

  15. J. Burschka, N. Pellet, S.J. Moon, R. Humphry-Baker, P. Gao, M.K. Nazeeruddin, M. Grätzel, Sequential deposition as a route to high-performance perovskite-sensitized solar cells. Nature. 499(7458), 316–319 (2013)

    Article  ADS  CAS  PubMed  Google Scholar 

  16. M.M. Lee, J. Teuscher, T. Miyasaka, T.N. Murakami, H.J. Snaith, Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites. Science. 338(6107), 643–647 (2012)

    Article  ADS  CAS  PubMed  Google Scholar 

  17. N. Hasan, M. Arifuzzaman, A. Kabir, Structural, elastic and optoelectronic properties of inorganic cubic FrBX 3 (B = Ge, Sn; X = cl, br, I) perovskite: the density functional theory approach. RSC Adv. 12(13), 7961–7972 (2022)

    Article  ADS  CAS  PubMed  PubMed Central  Google Scholar 

  18. G.H.U.L.A.M. Murtaza, I. Ahmad, First principle study of the structural and optoelectronic properties of cubic perovskites CsPbM3 (M = cl, br, I). Phys. B: Condens. Matter. 406(17), 3222–3229 (2011)

    Article  ADS  CAS  Google Scholar 

  19. S. Azad, B.R. Rano, I.M. Syed, S.H. Naqib, A comparative study of the physical properties of layered transition metal nitride halides MNCl (M = zr, Hf): DFT based insights. Phys. Scr. 98(11), 115982 (2023)

    Article  ADS  Google Scholar 

  20. M. Murad, Z.D.F.T. Ali, Study of the Structural Stability, Electronic, magnetic, and Elastic properties of the Binary Intermetallic compounds AB2 (A = Ti, Zr; B = cr, Mn and Fe). J. Electron. Mater., 1–15 (2023)

  21. G.K. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, L. Nordström, Efficient linearization of the augmented plane-wave method. Phys. Rev. B 64(19), 195134 (2001)

    Article  ADS  Google Scholar 

  22. F. Tran, WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (2018)

  23. S. Gao, J.R. Hahn, W. Ho, Adsorption induced hydrogen bonding by CH group. J. Chem. Phys. 119(12), 6232–6236 (2003)

    Article  ADS  CAS  Google Scholar 

  24. K. Schwarz, DFT calculations of solids with LAPW and WIEN2k. J. Solid State Chem. 176(2), 319–328 (2003)

    Article  ADS  CAS  Google Scholar 

  25. F. Tran, P. Blaha, Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102(22), 226401 (2009)

    Article  ADS  PubMed  Google Scholar 

  26. N.U. Khan, U.A. Khan, V. Tirth, J.Y. Al-Humaidi, M.S. Refat, A. Algahtani, A. Zaman, Investigation of structural, opto-electronic and thermoelectric properties of titanium based chloro-perovskites XTiCl3 (X = rb, Cs): a first-principles calculations. RSC Adv. 13(9), 6199–6209 (2023)

    Article  ADS  CAS  PubMed  PubMed Central  Google Scholar 

  27. F.D. Murnaghan, The compressibility of media under extreme pressures. Proceedings of the National Academy of Sciences, 30(9), 244–247 (1944)

  28. G. Kieslich, S. Sun, A.K. Cheetham, An extended tolerance factor approach for organic–inorganic perovskites. Chem. Sci. 6(6), 3430–3433 (2015)

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  29. Khan, U. A., Khan, N. U., Alghtani, A. H., Tirth, V., Ahmed, S. J., Sajjad, M., …Zaman, A. First-principles investigation on the structural, electronic, mechanical and optical properties of silver based perovskite AgXCl3 (X = Ca, Sr). Journal of Materials Research and Technology, 20, 3296–3305 (2022)

  30. U. Ayaz, S. Shazia, A. Abdullah, M. Husain, N. Rahman, E. Bonyah, Ab initio investigation of structural, electronic, magnetic, elastic, and optical properties of Cs-based chloro-perovskites CsXCl3 (X = be and Rh). AIP Adv., 11(10) (2021)

  31. A. Togo, F. Oba, I. Tanaka, First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2-type SiO 2 at high pressures. Phys. Rev. B 78(13), 134106 (2008)

    Article  ADS  Google Scholar 

  32. Khan, U. A., Sarker, M. R., Khan, N. U., Khan, S., Al-Humaidi, J. Y., Tirth, V., …Alsuhaibani, A. M. Investigation of structural, opto-electronic, mechanical and thermoelectric properties of Rb-based fluoro-perovskites RbXF3 (X = Rh, Os, Ir) via first-principles calculations. Journal of Saudi Chemical Society, 27(3), 101627 (2023)

  33. Abdullah, Khan, U. A., Khan, S., Ahmed, S. J., Khan, N. U., Ullah, H., … Zaman, A.Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF3 (M = Rb and Cs) via Density Functional Theory Computation. ACS omega, 7(51), 47662–47670 (2022)

  34. U.A. Khan, I. Ullah, V. Tirth, A. Algahtani, A. Zaman, DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF3 (A = mg and ca). Phys. Scr. 97(8), 085819 (2022)

    Article  ADS  Google Scholar 

  35. C.S. Man, M. Huang, A simple explicit formula for the Voigt-Reuss-Hill average of elastic polycrystals with arbitrary crystal and texture symmetries. J. Elast. 105, 29–48 (2011)

    Article  MathSciNet  Google Scholar 

  36. A. Ballato, Voigt-Reuss-Hill moduli for ferroelectric aggregates. 15th ieee international symposium on the applications of ferroelectrics, 208–211 (2006)

  37. S.A. Dar, V. Srivastava, U.K. Sakalle, V. Parey, Ferromagnetic phase stability, magnetic, electronic, elasto-mechanical and thermodynamic properties of BaCmO 3 perovskite oxide. J. Electron. Mater. 47, 3809–3816 (2018)

    Article  ADS  CAS  Google Scholar 

  38. D.C. Wallace, Thermodynamics of crystals. Am. J. Phys. 40(11), 1718–1719 (1972)

    Article  ADS  Google Scholar 

  39. M. Mattesini, R. Ahuja, B. Johansson, Cubic Hf3N4 and Zr3N4: a class of hard materials. Phys. Rev. B 68(18), 184108 (2003)

    Article  ADS  Google Scholar 

  40. M. Sajjad, U.A. Khan, H. Ullah, A. Alhodaib, M. Amami, V. Tirth, A. Zaman, Structural, electronic, magnetic and elastic properties of xenon-based fluoroperovskites XeMF3 (M = Ti, V, Zr, Nb) via DFT studies. RSC Adv. 12(42), 27508–27516 (2022)

    Article  ADS  PubMed  PubMed Central  Google Scholar 

  41. Al-Humaidi, J. Y., Ullah, A., Khan, N. U., Iqbal, J., Khan, S., Algahtani, A., … Zaman,A. First-principle insight into the structural, electronic, elastic and optical properties of Cs-based double perovskites Cs2XCrCl6 (X = K, Na). RSC advances, 13(30), 20966–20974 (2023)

  42. X.H. Zhao, X.N. Wei, T.Y. Tang, L.K. Gao, Q. Xie, L.M. Lu, Y.L. Tang, First-principles study on the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2PtI6 and Rb2PtI6. Opt. Mater. 114, 110952 (2021)

    Article  CAS  Google Scholar 

  43. Heidrich, K., Schäfer, W., Schreiber, M., Söchtig, J., Trendel, G., Treusch, J., …Stolz, H. J. Electronic structure, photoemission spectra, and vacuum-ultraviolet optical spectra of CsPbCl3 and CsPbBr3. Physical Review B, 24(10), 5642 (1981)

  44. Algahtani, A., Khan, N. U., Iqbal, J., Tirth, V., Abdullaev, S., Refat, M. S., … Fetooh,H. Exploring the structural, opto-electronics and elastic properties of fluoro-perovskites KXF3 (X = Ir, Rh): A first-principles study. Inorganic Chemistry Communications, 158, 111542 (2023)

Download references

Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University Abha 61421, Asir, Kingdom of Saudi Arabia for funding this work through the Large Groups Project under the grant number RGP.2/545/44. Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R65), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Physical Sports Sciences, College of Sports Sciences & Physical Activity, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia

    Amnah Mohammed Alsuhaibani

  2. Department of Physics and Numerical science, Qurtuba University of Science and Technology, 25000, Peshawar, Pakistan

    Muhammad Kamran

  3. Department of Physics, Khushal Khan Khattak University, 27200, Karak, KPK, Pakistan

    Fida Rehman

  4. Department of physics, Faculty of Science and Humanities, Shaqra University, P. O. Box 1040, Ad- Dawadimi, 11911, Saudi Arabia

    Muawya Elhadi

  5. Department of Physics, Pukyong National University, Busan, South Korea

    Imran Khan

  6. Mechanical Engineering Department, College of Engineering, King Khalid University, Abha, Asir, 61421, Kingdom of Saudi Arabia

    Vineet Tirth & Ali Algahtani

  7. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Guraiger, Abha, Asir, 61413, Kingdom of Saudi Arabia

    Vineet Tirth & Ali Algahtani

  8. Doctor of Philosophy in Pedagogical Sciences, Tashkent State Pedagogical University, Bunyodkor avenue, 27, Tashkent, 100070, Uzbekistan

    Dilsora Abduvalieva

  9. Department of Physics, Government Post Graduate College, 27200, Karak, Pakistan

    Abdullah

  10. Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi Arabia

    Moamen S. Refat

  11. Department of Physics, Riphah International University, Islamabad, 44000, Pakistan

    Abid Zaman

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  1. Amnah Mohammed Alsuhaibani
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Contributions

This work was carried out in collaboration among all authors. Amnah Mohammed Alsuhaibani, Muhammad Kamran, Fida Rehman and Abid Zaman: Investigation, Software, formal analysis, visualization, writing – original draft, writing review & editing, Vineet Tirth, Ali Algahtani and Dilsora Abduvalieva: conceptualization, investigation, analysis, writing original draft, review and editing, Imran Khan, Muawya Elhadi, Moamen S. Refat and Abdullah: writing – original draft, Software, resources, visualization, writing-review & editing.

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Correspondence to Fida Rehman or Abid Zaman.

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Alsuhaibani, A.M., Kamran, M., Rehman, F. et al. First-principle Insight into Structural, Electronic, Optical and Elastic Properties of AgXF3 (Cr, Zr) Halide Perovskite Materials for Application of Reflective Coating. J Inorg Organomet Polym (2024). https://doi.org/10.1007/s10904-024-03035-1

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