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

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.