h. milani moghaddam

Phonon transport of CsCaBr3 and CsCaCl3 halide perovskites was investigated to identify their potential applications in various fields including cooling and thermoelectric. Ab-initio studies of these materials were performed in their cubic phase in generalized gradient approximation. Second and third order force constants were calculated with supercell approach and phonopy and phono3py packages. Lattice constant was obtained 5.463 and 5.768 the for CsCaCl3 and CsCaBr3 respectively. From a comparison of electron density and phonon properties, it was found that the halide atom in both compounds plays an important role in phonons’ propagation, while calcium atom has a negligible role in phonon scattering and phonon group velocity. Phonon velocities of both materials at intermediate frequencies (between 2 and 4 THz) are 5000 and 3000 m/s, and their phononic lifetime is 0.2 and 0.1 ps, for CsCaCl3 and CsCaBr3, respectively. Due to the higher phonon transport of CsCaCl3 in almost frequency and with a difference of 2000 m/s in the middle frequency range, it is predicted to be more effective in applications requiring higher acoustic and thermal conductivity. However, CsCaBr3 is expected to be useful in thermoelectric applications owning to rattling motion and consequently higher phonon scattering of Cs atom in CaBr6 cages.

Halide Perovskites have great energy conversion efficiency, but their structural degradation due to change in surface temperature arise from heat accumulation of solar radiation is one of their most important drawbacks. Analysis of structure and thermal transport can be useful in increasing their efficiency. in this paper mechanical, acoustical and thermal properties of CsPbI3 and CsPbBr3 in cubic phase were studied using density functional theory with PBE-GGA approximation. Elastic constants obtained with stress-strain methodology. Using elastic constants, mechanical stability, anisotropy, elastic coefficients, Debye temperature and various sound propagation modes in the materials investigated. Despite mechanical stability in static conditions, the existence of high anisotropy (~2.9) in these perovskites revealed that, they may become unstable in commercial applications. CsPbBr3 compared to CsPbI3 due to higher Debye temperature (120 and 101 K) and more speed of sound propagation (1774 and 1587 m/s), has stronger bonds between the components, in addition to, having higher phonon transport. Thermal conductivity was investigated using the Slack model, which obtained 0.349 and 0.274 W mK/s for CsPbI3 and CsPbBr3, respectively. Higher thermal conductivity of CsPbBr3 leads to less heat accumulation on the surface, so it can be introduce as better choice for use in solar cell applications.