open access publication

Article, 2024

Crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites

Results in Physics, ISSN 2211-3797, Volume 56, Page 107138, 10.1016/j.rinp.2023.107138

Contributors

Bouferrache, Karim 0000-0001-9154-1176 [1] Ghebouli, Mohamed Amine 0000-0001-5356-8319 [2] Ghebouli, Brahim [2] Habila, Mohamed Abdelaty 0000-0003-1910-0311 [3] Chihi, Tayeb [2] Fatmi, Messaoud (Corresponding author) [2] Djemli, Amar [4] Sillanpää, Mika Erik Tapio 0000-0003-3247-5337 [5]

Affiliations

  1. [1] Université de M'Sila
    2. [NORA names: Algeria; Africa];
  2. [2] University Ferhat Abbas of Setif
    3. [NORA names: Algeria; Africa];
  3. [3] King Saud University
    4. [NORA names: Saudi Arabia; Asia, Middle East];
  4. [4] University of Sciences and Technology Houari Boumediene
    5. [NORA names: Algeria; Africa];
  5. [5] Aarhus University
    6. [NORA names: AU Aarhus University; University; Denmark; Europe, EU; Nordic; OECD]

Abstract

The crystal structure, mechanical, electronic, optical and thermoelectric characteristics of Cs2MCl6 (M = Se, Sn, Te and Ti) cubic double perovskites are studied within GGA, GGA-mBJ and EV-GGA functionals. The M − Cl bond lengths are shorter and especially in Cs2TiCl6 double perovskite, which reflects the strong interaction between M and Cl atoms and this is correlated with its better chemical stability. The negativity of formation energy and Helmholtz free energy and no imaginary phonon modes throughout the Brillouin zone confirm the thermal, thermodynamic and dynamical stability of these double perovskites. Semiconductors Cs2MCl6 (M = Se, Sn, Te and Ti) double perovskites with flat conduction and valence bands, and an indirect band gap are p-type carriers. A high Seebeck coefficient, adequate ZT values ​​and non-toxicity make these compounds attractive for thermoelectric applications at high temperature and spintronic technology. The empty first conduction band corresponds to their band gap, and the transition occurs from Cl-p to (Se-p, Sn-p, Te-p and Ti-d). The high static dielectric constant and the intense peak of the real part in the ultraviolet energy range favor less the recombination rate of charge carriers and their use in optoelectronic devices. The indirect band gap, high absorption in ultraviolet energy, high static refractive index make these cubic double perovskites as ideal materials for solar cell applications.

Keywords

Brillouin, Brillouin zone, Cl atoms, Cs2TiCl6, EV-GGA, GGA, GGA-mBJ, Helmholtz, Helmholtz free energy, M–Cl bond lengths, Seebeck coefficient, ZT value, absorption, applications, atoms, band, band gap, bond lengths, carriers, cell applications, charge carriers, chemical, chemical stability, coefficient, compounds, conduction band, conductivity, constant, crystal, crystal structure, cubic double perovskites, devices, dielectric constant, double perovskites, dynamic stability, energy, energy range, flat conduction, formation energy, free energy, function, gap, high Seebeck coefficient, high static dielectric constant, high temperature, ideal material, imaginary phonon modes, index, indirect band gap, intense peak, interaction, length, materials, mode, negatively, non-toxic, optoelectronic devices, p-type, p-type carriers, peak, perovskites, phonon modes, range, rate of charge carriers, recombination, recombination rate, recombination rate of charge carriers, refractive index, semiconductor, solar cell applications, spintronic technologies, stability, static dielectric constant, static refractive index, structure, technology, temperature, thermoelectric applications, thermoelectric characteristics, transition, ultraviolet energy, ultraviolet energy range, valence, valence band, values, zone

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