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. 2023 Jul 28;13(33):22958-22965.
doi: 10.1039/d3ra03615d. eCollection 2023 Jul 26.

Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX3 (Cl, Br, I) halide perovskite materials

Naimat Ullah Khan  1 , Javed Iqbal  2 , Abdullah  3 , Ali Algahtani  4   5 , Jehan Y Al-Humaidi  6 , Vineet Tirth  4   5 , Kashif Safeen  7 , Amnah Mohammed Alsuhaibani  8 , Tawfiq Al-Mughanam  9 , Moamen S Refat  10 , Abid Zaman  11
Affiliations

Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX3 (Cl, Br, I) halide perovskite materials

Naimat Ullah Khan et al. RSC Adv. .

Abstract

The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the researcher's attention, and huge work is ongoing for the search of such materials. Furthermore, due to demand for their utilization in diverse applications, such as photovoltaic and optoelectronics, these inorganic-halide materials have become more enchanting for engineers. In the present work, all the key properties, including structural, electronic, optical, and mechanical, of rubidium based RbVX3 (where X is chlorine, bromine, and iodine) materials were extensively studied via first-principle density functional theory (DFT). The study reveals the half-metallic nature of the currently studied materials. For the mechanical stability of RbVX3 compounds, all three independent elastic coefficients (Cij) were determined, from which it was concluded that these materials are mechanically stable. Moreover, from the Poison and Pugh's ratios, it was found that the RbVCl3 and RbVBr3 materials have ductile nature, while RbVI3 has brittle nature upon the applied stress.

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Conflict of interest statement

The authors declare no competing interests.

Figures

Fig. 1
Fig. 1. The unit cell structure of RbVBr3.
Fig. 2
Fig. 2. The obtained optimized curves for RbVX3 (X = Cl, Br, I) materials.
Fig. 3
Fig. 3. Calculated phonon dispersion curves of (a) RbVBr3, (b) RbVCl3, and (c) RbVI3.
Fig. 4
Fig. 4. The electronic band structures with the predicted TDOS and PDOS for (a) and (b) RbVBr3, (c) and (d) RbVCl3 and (e) and (f) RbVI3 compounds.
Fig. 5
Fig. 5. The dielectric function of (a) real part and (b) imaginary part for RbVX3 (X = Br, Cl, I).
Fig. 6
Fig. 6. The optical parameters of (a) refractive index (b) absorption coefficient (c) optical conductivity, and (d) reflectivity for RbVX3 (X = Br, Cl, I).
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References

    1. Diao C. Liu H. Zheng H. Yao Z. Iqbal J. Cao M. Hao H. J. Alloys Compd. 2018;765:362–368.
    1. Tiguntseva E. Y. Zograf G. P. Komissarenko F. E. Zuev D. A. Zakhidov A. A. Makarov S. V. Kivshar Y. S. Nano Lett. 2018;18(2):1185–1190. - PubMed
    1. Iqbal J. Liu H. Hao H. Ullah A. Cao M. Yao Z. Ceram. Int. 2017;43(16):14156–14160.
    1. Sichert J. A. Tong Y. Mutz N. Vollmer M. Fischer S. Milowska K. Z. Feldmann J. et al. . Nano Lett. 2015;15(10):6521–6527. - PubMed
    1. Kubicek M. Bork A. H. Rupp J. L. J. Mater. Chem. A. 2017;5:11983–12000.