Abstract
In this work, we have applied the density functional theory (DFT) and time-dependent density-functional theory (TDDFT) to study and discuss the different properties of the inorganic perovskites XZnF3 (X = Ag, Li or Na). In fact, we have presented the structural, electronic and optical properties of the Halide Perovskite XZnF3 (X = Ag, Li or Na). Such materials are in great demand for solar cell uses. To conduct this study, we have applied the Quantum Espresso package using the two methods: GGA–PBE and GGA–PBESol. The different lattice parameter a (Å) values have been used to deduce the energy optimum of the perovskites XZnF3 (X = Ag, Li or Na). Besides, the total and partial density of states (DOS) and the band structure of these materials have been illustrated for the two situations: in the presence and the absence of the Spin Orbit Coupling (SOC) approximation. To complete this study, we have presented the optical properties of the XZnF3 (X = Ag, Li or Na) materials. In fact, such properties have been investigated when exploring the real and imaginary parts of the corresponding dielectric function. To reach this goal, we have applied the two approximations: the GGA–PBE and GGA–PBESOL. Our results reveal high transparency of the electromagnetic radiations in the energy range between (0.0 ħω) Ry and (0.25 ħω) Ry. A notable peak of the imaginary part, has been found at about (0.15 ħω) Ry for the studied materials, confirms the transition from the top of valence band to the bottom of conduction band.
Similar content being viewed by others
References
S. Idrissi, S. Ziti, H. Labrim, L. Bahmad, Band gaps of the solar perovskites photovoltaic CsXCl3 (X = Sn, Pb or Ge). Mater. Sci. Semicond. Process. 122, 105484 (2021). https://doi.org/10.1016/j.mssp.2020.105484
S. Idrissi, H. Labrim, L. Bahmad, A. Benyoussef, Study of the solar perovskite CsMBr 3 (M = Pb or Ge) photovoltaic materials: band-gap engineering. Solid State Sci. 118, 106679 (2021). https://doi.org/10.1016/j.solidstatesciences.2021.106679
S. Idrissi, H. Labrim, L. Bahmad, A. Benyoussef, DFT and TDDFT studies of the new inorganic perovskite CsPbI3 for solar cell applications. Chem. Phys. Lett. 766, 138347 (2021). https://doi.org/10.1016/j.cplett.2021.138347
S. Idrissi, H. Labrim, L. Bahmad et al., Structural, electronic, and magnetic properties of the rare earth-based solar perovskites: GdAlO3, DyAlO3, and HoAlO3. J Supercond Nov. Magn (2021). https://doi.org/10.1007/s10948-021-05900-
X. Fan, W. Zheng, X. Chen, D.J. Singh, PLoS One 9 (2014).
L.S. Kouchaksaraie, Int. J. Math., Comput. Phys., Electr. Comput. Eng. 5 (2011) 1680.
Y. Wei, H. Gui, Z. Zhao, J. Li, Y. Liu, S. Xin, X. Li, W. Xie, AIP Adv. 4, 127134 (2014)
J.W. Fergus, Sens. Actu. B 123, 1169 (2007)
H. Takashima, K. Shimada, N. Miura, T. Katsumata, Y. Inaguma, K. Ueda, M. Itoh, Adv. Mater. 21, 3699 (2009)
H. Xiao, W. Dong, Y. Guo, Y. Wang, H. Zhong, Q. Li, M.-M. Yang, Adv. Mater. 31, 1805802 (2019)
C.N.R. Rao, Ferroelectrics 102, 297 (1990)
R.N. Mahato, K. Sethupathi, V. Sankaranarayanan, J. Appl. Phys. 107, 09D714 (2010)
T. Geraldine Baca, C. Dewei, X. Xinrun, L. Sean, Curr. Phys. Chem. 4 (2014) 256.
M.I. Hussain, R.M.A. Khalil, F. Hussain, M. Imran, A.M. Rana, S. Kim, Mater. Res. Express 7, 015906 (2020)
R.J.H. Voorhoeve, D.W. Johnson, J.P. Remeika, P.K. Gallagher, Science 195 (1977).
B.L. Chamberland, C.W. Moeller, J. Solid State Chem., 5 (39) (1972)
K. Oka et al., J. Am. Chem. Soc. 132, 9438 (2010)
A.A. Belik, M. Azuma, T. Saito, Y. Shimakawa, M. Takano, Chem. Mater. 17, 269 (2005)
M.L. Boucher, D.R. Peacor Z. Kristallogr, 126 (98) (1968)
D.S. Kan et al., Nat. Mater. 4, 816 (2005)
H.T. Chen, P. Raghunath, M.C. Lin, Langmuir 27, 6787 (2011)
Z. Ali, I. Ahmad, J. Electron. Mater. 42, 438 (2013)
C.L. Huang, M.H. Weng, Mater. Res. Bull. 36, 2741 (2001)
J. Dailly, S. Fourcade, A. Largeteau, F. Mauvy, J.C. Grenier, M. Marrony, Electrochim. Acta 55, 5847 (2010)
X. Li, H. Zhao, X. Zhou, N. Xu, Z. Xie, N. Chen, Int. J. Hydrogen Energy 35, 7913 (2010)
Z. Chao, W. Chun-Lei, L. Ji-Chao, Y. Kun, Chin. Phys. Soc. 16, 1422 (2007)
J.A. Rodriguez, A. Etxeberria, L. González, A. Maiti, J. Chem. Phys. 117, 2699 (2002)
A. Watras, R. Pązik, P.J. Dereń, J. Lumin. 133, 35 (2013)
K. Ellmer, Nat. Photon. 6, 808 (2012)
T. Schumann, S. Raghavan, K. Ahadi, H. Kim, S. Stemmer, J. Vac. Sci. Technol. 34, 050601 (2016)
V.R.S.K. Chaganti, A. Prakash, J. Yue, B. Jalan, S.J. Koester, I.E.E.E. Electron, Device Lett. 39, 1381 (2018)
S. Hiadsi, H. Bouafia, B. Sahli, B. Abidri, A. Bouaza, A. Akriche, Structural, mechanical, electronic and thermal properties of KZnF3 and AgZnF3 Perovskites: FP-(L) APW+ lo calculations. Solid State Sci. 58, 113 (2016)
G. Geguzina, V. Sakhnenko, Correlation between the lattice parameters of crystals with perovskite structure. Crystallogr. Rep. 49(1), 519 (2004)
H.-L. Sun, C.-L. Yang, M.-S. Wang, X.-G. Ma, Y.-G. Yi, High thermoelectric efficiency fluoride perovskite materials of AgMF3 (M= Zn, Cd). Mater. Today Energy 19, 100611 (2021)
Abderrahim HL, Prédiction théorique de l’effet de pression sur les propriétés structurales, électroniques et mécaniques des pérovskites XZnF3 (X = Li, K, Rb) (2014) Université des sciences et de la technologie Mohamed Boudiaf d'Oran, https://library.crti.dz/mg462.
V. Luana, A. Costales, A.M. Pendás, Ions in crystals: the topology of the electron density in ionic materials. II. The cubic alkali halide perovskites. Phys. Rev. B 55, 4285–4297 (1997). https://doi.org/10.1103/PhysRevB.55.4285
R. Arar et al., Mater. Sci. Semicond. Process. 33, 127 (2015)
S. Idrissi, S. Ziti, H. Labrim et al., Half-metallicity and magnetism in the full heusler alloy Fe2MnSn with L21 and XA stability ordering phases. J. Low Temp. Phys. 202, 343–359 (2021). https://doi.org/10.1007/s10909-021-02562-2
S. Idrissi, S. Ziti, H. Labrim, L. Bahmad, Sulfur doping effect on the electronic properties of zirconium dioxide ZrO2. Mater. Sci. Eng. B 270, 115200 (2021). https://doi.org/10.1016/j.mseb.2021.115200
S. Idrissi, H. Labrim, S. Ziti, L. Bahmad, A DFT study of the equiatomic quaternary Heusler alloys ZnCdXMn (X=Pd, Ni or Pt). Solid State Commun. 331, 114292 (2021). https://doi.org/10.1016/j.ssc.2021.114292
S. Idrissi, H. Labrim, S. Ziti, L. Bahmad, Investigation of the physical properties of the equiatomic quaternary Heusler alloys CoYCrZ (Z= Si and Ge): a DFT study. J. Appl. Phys. A 126(3), 190 (2020)
S. Idrissi, H. Labrim, S. Ziti, L. Bahmad, Structural, electronic, magnetic properties and critical behavior of the equiatomic quaternary Heusler alloy CoFeTiSn. Phys. Lett. A (2020). https://doi.org/10.1016/j.physleta.2020.126453
S. Idrissi, H. Labrim, S. Ziti et al., Characterization of the equiatomic quaternary heusler alloy ZnCdRhMn: structural, electronic, and magnetic properties. J. Supercond. Nov. Magn. 33, 3087–3095 (2020). https://doi.org/10.1007/s10948-020-05561-8
S. Idrissi, S. Ziti, H. Labrim et al., Critical magnetic behavior of the rare earth-based alloy GdN: monte carlo simulations and density functional theory method. J. Mater. Eng. Perform. 29, 7361–7368 (2020). https://doi.org/10.1007/s11665-020-05214-w
S. Idrissi, H. Labrim, L. Bahmad et al., Structural, electronic, and magnetic properties of the rare earth-based solar perovskites: GdAlO3, DyAlO3, and HoAlO3. J. Supercond. Nov. Magn. 34, 2371–2380 (2021). https://doi.org/10.1007/s10948-021-05900-3
P. Giannouzzi et al., J. Phys. Condens. Matter 21, 395502 (2009). http://www.Quantum-espresso.org
D.R. Hamann, M. Schlüter, C. Chiang, Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494 (1979)
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671–6687 (1992)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
T.H. Fischer, J. Almlof, J. Phys. Chem. 96, 9768 (1992)
R. Burriel et al., J. Phys. C. Solid State Phys. 20, 2819–2827 (1987)
K. Momma, F. Izumi, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276 (2011)
S. Hiadsi, H. Bouafia, B. Sahli, B. Abidri, A. Bouaza, A. Akriche, Structural, mechanical, electronic and thermal properties of KZnF3 and AgZnF3 Perovskites: FP-(L)APW+lo calculations. Solid State Sci. 58, 1–13 (2016). https://doi.org/10.1016/j.solidstatesciences.2016.05.005
G.A. Geguzina, V.P. Sakhnenko, Crystallogr. Rep. 49, 15 (2004)
O. Muller, R. Roy, The major ternary structural families (Springer, New York, Heidelberg, Berlin, 1974)
Y. Uetsuji, S. Kumazawa, T. Ohnishi, K. Tsuchiya, E. Nakamachi, 72, 722, 1472–1478 (2006). https://doi.org/10.1299/kikaia.72.1472
D.A.C. Garcia-Castro, N.A. Spaldin, A.H. Romero, E. Bousquet, Phys. Rev. B 89, 104107 (2022)
B. Bakri, Z. Driss, S. Berri, R. Khenata, First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A 5K, Na; B 5Mg, Zn). Indian J. Phys. (2022). https://doi.org/10.1007/s12648-017-1055-6
K. Yabana, G.F. Bertsch, Time-dependent local-density approximation in real time. Phys. Rev. B 54, 4484 (1996)
J. Qiao, X. Kong, Z.X. Hu, F. Yang, W. Ji, High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus. Nat. Commun. 5, 4475 (2014)
Author information
Authors and Affiliations
Corresponding authors
Ethics declarations
Conflict of interest
The authors declare that they have no known conflict of interest or relationship that could be appeared to influence the publication of this work in this Journal.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Idrissi, S., Mounkachi, O., Bahmad, L. et al. Study of the solar perovskites: XZnF3 (X = Ag, Li or Na) by DFT and TDDFT methods. J. Korean Ceram. Soc. 60, 424–433 (2023). https://doi.org/10.1007/s43207-022-00277-y
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s43207-022-00277-y