Some physical properties of K2TlAsX6 (X = Cl, Br) and CsPbBr3 semiconducting compounds

  • Authors

    • Nadhira Bioud Faculté des sciences et de la technologie, Université de Bordj Bou Arreridj, Bordj BouArreridj, 34000, Algérie
    2024-01-15
    https://doi.org/10.14419/jzn5np24

  • Abstract

    Some physical properties of K2TlAsX6 (X = Cl, Br) double perovskite compounds have been predicted using the theoretical unit cell parameters and elastic constants computed by Munir et al. (Materials Science and Engineering B 298 (2023) 116830). At equilibrium the Debye temperatures of K2TlAsCl6 and K2TlAsBr6 materials were found to be 193.5 K and 159.6 K, respectively.

    Furthermore, the mass density, the longitudinal, transverse and mean acoustic wave speeds, the acoustic impedance and the Debye temperature of Cesium Lead Bromide (CsPbBr3) inorganic perovskite compound under high stress up to 15 GPa have been predicted using the theoretical unit cell parameters and elastic constants computed by Junaid Zaidi et al. (Materials Research Express, Vol. 9, No. 12, (2022) 125501). To the best of our knowledge, there is no any data in the literature that can be compared to the findings we’ve achieved on the Debye temperature of K2TlAsX6 (X = Cl, Br) and CsPbBr3 materials.

  • References

    1. S. Amari, S. Méçabih, B. Abbar, and B. Bouhafs, " Full-potential study of half-metallic ferromagnetism in CdTMO2 (TM=Fe, Co and Ni)", American Journal of Condensed Matter Physics, Vol. 2, No.2, (2012), pp. 27-31. https://doi.org/10.5923/j.ajcmp.20120202.01 .
    2. S. Daoud, "Simplified expressions for calculating Debye temperature and melting point of II-VI and III-V semiconductors", International Journal of Scientific World, Vol. 3, No.2, (2015), pp. 275-279. https://doi.org/10.14419/ijsw.v3i2.5314.
    3. N. Bioud, "Debye temperature of CaO under high pressure up to 65.2 GPa ", International Journal of Advanced Chemistry, Vol. 11, No. 1, (2023), pp. 6-9. https://doi.org/10.14419/ijac.v11i1.32228 .
    4. S. Daoud, "Mass density, sound velocity and Debye temperature of CaTe semiconductor under high compression ", International Journal of Scientific World, Vol. 9, No. 1, (2023), pp. 8-11.
    5. S. Daoud, A. Latreche, and A. Bencheikh, "Comment on Debye temperature and melting point of II-VI and III-V semiconductors", Crystal Research and Technology, Vol. 51(1), (2016) 115-116. https://doi.org/10.1002/crat.201500132.
    6. N. Bioud and N. Benchiheub, "Pressure effect on some physical properties of calcium oxide material ", Chemical Physics Impact, Vol. 7, (2023), pp. 100342 (5 pages). https://doi.org/10.1016/j.chphi.2023.100342.
    7. R.P. Singh and R.K. Singh, "Temperature dependent physical effects of ultrasonic wave in beryllium chalcogenides ", Applied Acoustics, Vol. 71, No 4, (2010), pp. 328–334. https://doi.org/10.1016/j.apacoust.2009.10.005.
    8. H. Rekab-Djabri, M. Drief, Manel. M. Abdus Salam, S. Daoud, F. El Haj Hassan, and S. Louhibi-Fasla, " Full-potential linear muffin-tin orbital investigation of the structural, electronic, elastic and optical properties of semiconducting AgBr1−xIx (0 ≤ x ≤ 1) ternary alloys", Canadian Journal of Physics, Vol. 98, No. 9, (2020), pp. 834–848. https://doi.org/10.1139/cjp-2019-0357.
    9. T. Saha-Dasgupta," Double perovskites with 3d and 4d/5d transition metals: compounds with promises", Materials Research Express, Vol. 7, No. 1, (2020), pp. 014003. 7 (2020) 014003. https://doi.org/10.1088/2053-1591/ab6293.
    10. J. Munir, I. Mursaleen, H. M. Ghaithan, Qurat ul Ain, A. A. Ali Ahmed, and S.M.H. Qaid, " First-principles investigations of the mechanically and thermodynamically stable potassium-based double perovskites K2TlAsX6 (X = Cl, Br) for optoelectronic and renewable applications", Materials Science and Engineering B, Vol. 298, No. 12, (2023), pp. 116830. https://doi.org/10.1016/j.mseb.2023.116830.
    11. S. M. Junaid Zaidi, M. Ijaz Khan, S. S. A. Gillani, M. Sana Ullah Sahar , Sana Ullah, and M. Tanveer, " A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr3 under the effect of stress ", Materials Research Express, Vol. 9, No. 12, (2022), pp. 125501.https://doi.org/10.1088/2053-1591/aca645.
    12. M. Zemzemi, " A computational study of the electronic and thermoelectric properties of metal halide cubic perovskites CsBX3 (B = Ge, Sn, Pb and X = Cl, Br, I)", Lithuanian Journal of Physics, Vol. 63, No. 2, (2023), pp. 73–84. https://doi.org/10.3952/physics.2023.63.2.4.
    13. S. Amari and S. Daoud, "Structural phase transition, elastic constants and thermodynamic properties of TmAs: An ab-initio study", Computational Condensed Matter, Vol. 33, (2022), pp. e00764 (8 pages). https://doi.org/10.1016/j.cocom.2022.e00764.
    14. V. H. Mankad and P. K. Jha, "Thermodynamic properties of nuclear material uranium carbide using density functional theory ",Journal of Thermal Analysis and Calorimetry, Vol. 124, (2016), pp. 11–20. https://doi.org/10.1007/s10973-015-5106-y.
    15. B. Rehmat, M. A. Rafiq, Y. Javed, Z. Irshad, N. Ahmed and S.M. Mirza, "Elastic properties of perovskite-type hydrides LiBeH3 and NaBeH3 for hydrogen storage", International Journal of Hydrogen Energy, Vol. 42, No. 15,(2017), pp.10038-10046. https://doi.org/10.1016/j.ijhydene.2017.01.109.
    16. A. Latreche and S. Daoud, "Comment on pressure induced phase transition, elastic and thermal properties of rare earth tellurides", Transactions of the Indian Institute of Metals, Vol. 70, No. 4, (2017), pp. 1159 -1160. https://doi.org/10.1007/s12666-016-0969-6.
    17. F. Benguesmia, A. Benamrani, L. Boutahar, H. Rekab-Djabri, and S. Daoud, " Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations", Journal of Physical and Chemical Research, Vol. 1, No. 2, (2022), pp. 25–30. https://doi.org/10.58452/jpcr.v1i2.24.
    18. S. Islam, M.R. Rana, K. Hoque, G.G. Biswas, M.E. Hossain, M.M. Hossain, M.M. Uddin, S.H. Naqib, and M.A. Ali, " A comprehensive exploration of the physical properties of M2GaB (M = Ti, Zr, Mo, Hf) through DFT method ", Results in Materials, Vol. 19, (2023), pp. 100438 (14 pages). https://doi.org/10.1016/j.rinma.2023.100438.
    19. M. Rahrah, N. Lebga, A. Latreche, and S. Daoud, "Structural properties of NaBeH3 material: Ab-initio calculations", Journal of PhysicalandChemical Research, Vol. 1, No. 1, (2022), pp. 1–6. https://doi.org/10.58452/jpcr.v1i1.4.
    20. S. Amari, H. Rekab-Djabri, and S. Daoud, "Mechanical, thermal, electronic, and magnetic properties of Ca0.75Er0.25S alloy from a DFT approach: a promising material for spintronic applications", Materials Today Communications, Vol. 33, (2022), pp. 104237 (9 pages). https://doi.org/10.1016/j.mtcomm.2022.104237.
    21. Y. El Krimi and R. Masrour, " Study of structural, elastic, electronic, optical and magnetic properties of Heusler Mn2NiAl: Ab initio calculations", Modern Physics Letters B , Vol. xx, No xx, (2024), pp. 2450081 (19 pp).https://doi.org/10.1142/S0217984924500817.
    22. Y. El Krimi and R. Masrour, " First-principles calculations of electronic, magnetic, mechanical and thermoelectric properties of tetragonal Mn2PtSn-Ferromagnetic phase: Ab initio calculations", Modern Physics Letters B , Vol. xx, No xx, (2024), pp. 2450080 (22pp).https://doi.org/10.1142/S0217984924500805.
    23. S. Adachi, "Properties of Group-IV, III-V and II-VI Semiconductors", John Wiley & Sons, England, (2005). ISBN 0-470-09032-4. https://doi.org/10.1002/0470090340.
    24. S. Daoud, N. Bouarissa, A. Benmakhlouf, and O. Allaoui, "High-pressure effect on elastic constants and their related properties of MgCa intermetallic compound", Physica Status Solidi B, Vol. 257, No. 6, (2020), pp. 1900537 (10 pages). https://doi.org/10.1002/pssb.201900537.
    25. S. Daoud and H. Rekab-Djabri, "Mechanical stability criterions of cubic Na2He up to 500 GPa", International Journal of Scientific World, Vol. 9, No.2, (2023), pp. 16-19. https://www.sciencepubco.com/index.php/IJSW/article/view/32396.
    26. S. Daoud, "Comment on the effect of pressure on the physical properties of Cu3N ", Physica Scripta, Vol. 91, No. 5, (2016), pp. 057001 (2 pages). https://doi.org/10.1088/0031-8949/91/5/057001.
    27. S. Daoud and N. Bioud, "Anisotropy and pressure effect on the elastic and mechanical properties of (B3) BN", Ukrainian Journal of Physics, Vol. 59, No. 4, (2014), pp. 418 – 425. https://doi.org/10.15407/ujpe59.04.0418.
    28. S. Daoud, "Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation", International Journal of Physical Research, Vol. 5, No. 1, (2017), pp. 14-16. https://doi.org/10.14419/ijpr.v5i1.7093.
    29. X-W. Sun, N. Bioud, Z-J. Fu, X-P. Wei, T. Song, and Z-W. Li, "High-pressure elastic properties of cubic Ir2P from ab initio calculations ", Physics Letters A, Vol. 380, No. 43, (2016), pp. 3672-3677. https://doi.org/10.1016/j.physleta.2016.08.048.
    30. N. Bioud, K. Kassali, and N. Bouarissa, "Thermodynamic properties of compressed CuX (X=Cl, Br) compounds: Ab initio study ", Journal of Electronic Materials, Vol. 46, (2017), pp. 2521-2528. https://doi.org/10.1007/s11664-017-5335-x.
    31. S. Daoud, "Sound velocities and Debye temperature of BeSe under high pressure up to 50 GPa", International Journal of Physical Research, Vol. 5, No. 1, (2017), pp. 7-10. https://doi.org/10.14419/ijpr.v5i1.7013.
    32. N. Bioud, X-W. Sun, S. Daoud, T. Song, and Z-J. Liu, "Structural stability and thermodynamic properties of BSb under high pressure and temperature", Materials Research Express, Vol. 5, No. 8, (2018) 085904 (12 pp). https://doi.org/10.1088/2053-1591/aad3a5.
    33. Md. Zahidur Rahaman, Md. Lokman Ali, and Md. Atikur Rahman, "Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He", Chinese Journal of Physics, Vol. 56, No. 1, (2018), pp. 231–237. https://doi.org/10.1016/j.cjph.2017.12.024.
    34. S. Arafin, R.N. Singh, and A.K. George, "Extension of Lindemann’s Formula to Study the Pressure Dependence of Melting Temperature", International Journal of Thermophysics, Vol. 33, No. 6, (2012), pp.1013–1022. https://doi.org/10.1007/s10765-012-1227-8.S.
    35. Daoud, N. Bioud, and N. Lebgaa, "Elastic and piezoelectric properties, sound velocity and Debye temperature of (B3) boron–bismuth compound under pressure", Pramana Journal of Physics, Vol. 81, No. 5, (2013), pp. 885-892. https://doi.org/10.1007/s12043-013-0596-2.
    36. H. Koc, A. Yildirim, and E. Deligöz, "Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure", Chinese Physics B, Vol. 21, No. 9, (2012), pp. 097102 (8 pages). https://doi.org/10.1088/1674-1056/21/9/097102.
    37. X. Zeng, R. Peng, Y. Yu, Z. Hu, Y. Wen, and L. Song, "Pressure effect on elastic constants and related properties of Ti3Al intermetallic compound: a first-principles study", Materials, Vol. 11, No. 10, (2018), pp. 2015 (16 pages). https://doi.org/10.3390/ma11102015.
    38. C.P. Yadav and D.K. Pandey, "Pressure- and orientation-dependent elastic and ultrasonic characterisation of wurtzite boron nitride", Pramana Journalof Physics, Vol. 92, No. 1, (2019), pp. 5 (7 pages). https://doi.org/10.1007/s12043-018-1666-2.
    39. H. Wang, Y. Zhan, and M. Pang, "The structure, elastic, electronic properties and Debye temperature of M2AlC (MV, Nb and Ta) under pressure from first principles", Computational Materials Science, Vol. 54, (2012), pp. 16-22. https://doi.org/10.1016/j.commatsci.2011.11.003.
    40. Y.L. Gao, W.S. Guan, and Y.J. Dong, "Elastic and thermal properties of orthorhombic and tetragonal phases of Cu2ZnSiSe4 by first principles calculations", Semiconductors, Vol. 54, No. 10, (2020), pp. 1185–1190. https://doi.org/10.1134/S1063782620100115.
    41. M. Sarwan, P. Bhardwaj, and S. Singh, "Zinc-blende to rock-salt structural phase transition of BP and BAs under high pressure ", Chemical Physics, Vol. 426, (2013), pp. 1-8. https://doi.org/10.1016/j.chemphys.2013.09.008.
    42. Y-D. Guo, X-L. Cheng, L-P. Zhou, Zi-J. Liu, and X-D. Yang, " First-principles calculation of elastic and thermodynamic properties of MgO and SrO under high pressure", Physica B, Vol. 373, No. 2, (2006), pp. 334 – 340. https://doi.org/10.1016/j.physb.2005.12.244.
    43. H. Rached, D. Rached, R. Khenata, S. Benalia, M. Rabah, F. Semari, and H. Righi, "Structural stabilities, elastic, and electronic properties of iridium mononitride: a first-principles study", Phase Transitions, Vol. 84, No. 3, (2011), pp. 269–283. https://doi.org/10.1080/01411594.2010.530483.
    44. N. Paliwal, and V. Srivastava, "Structural and electronic properties of thallium compounds", AIP Conference Proceeding, Vol. 1728, (2016), pp. 020241 (4 pages). https://doi.org/10.1063/1.4946292.
    45. P.K. Saini, D.S. Ahlawat, S. Daoud, and D. Singh, " Electronic, mechanical, thermodynamic and optical properties of CdS under pressure ", Indian Journal of Pure & Applied Physics, Vol. 57, No. 11, (2019), pp. 793-802. http://nopr.niscair.res.in/handle/123456789/51725.

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    Bioud, N. (2024). Some physical properties of K2TlAsX6 (X = Cl, Br) and CsPbBr3 semiconducting compounds. International Journal of Advanced Chemistry, 12(1), 26-30. https://doi.org/10.14419/jzn5np24