Alloy-induced reduction and anisotropy change of lattice thermal conductivity in Ruddlesden– Popper phase halide perovskites

Abstract

The effective modulation of the thermal conductivity of halide perovskites is of great importance in optimizing their optoelectronic device performance. Based on first-principles lattice dynamics calculations, we found that alloying at the B and X sites can significantly modulate the thermal transport properties of 2D Ruddlesden−Popper (RP) phase halide perovskites, achieving a range of lattice thermal conductivity values from the lowest ({\kappa }_c = 0.05 W·m⁻¹·K⁻¹@Cs₄AgBiI₈) to the highest ({\kappa }_{a/b} = 0.95 W·m⁻¹·K⁻¹@Cs₄NaBiCl₄I₄). Compared with the pure RP-phase halide perovskites and three-dimensional halide perovskite alloys, the two-dimensional halide perovskite introduces more phonon branches through alloying, resulting in stronger phonon branch coupling, which effectively scatters phonons and reduces thermal conductivity. Alloying can also dramatically regulate the thermal transport anisotropy of RP-phase halide perovskites, with the anisotropy ratio ranging from 1.22 to 4.13. Subsequently, analysis of the phonon transport modes in these structures revealed that the lower phonon velocity and shorter phonon lifetime were the main reasons for their low thermal conductivity. This work further reduces the lattice thermal conductivity of 2D pure RP-phase halide perovskites by alloying methods and provides a strong support for theoretical guidance by gaining insight into the interesting phonon transport phenomena in these compounds.

Graphical abstract

Keywords

first-principles lattice dynamics calculations / Boltzmann transport / all-inorganic RP-phase halide perovskite alloys / thermal conductivity

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Declarations

The authors declare that they have no competing interests and there are no conflicts.

Availability of data and material

The data that support the fndings of this study are available from the corresponding author, upon reasonable request.

Electronic supplementary materials

The online version contains supplementary material available at https://doi.org/10.1007/s11467-023-1315-1 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-023-1315-1, including: optimized structure parameters; thermal conductivity; decomposition enthalpy; phonon dispersions and the corresponding partial density of states; scattering phase space; average phonon lifetime, average phonon group velocity and heat capacity.

Acknowledgements

This work was supported by the National Key Research and Development Program of China (Grant No. 2022YFA1402501), the National Natural Science Foundation of China (Grant Nos. 12004131, 62125402, 22090044, and 92061113), and Jilin Province Science and Technology Development Program (Grant No. 20210508044RQ). Calculations were performed in part at the high-performance computing center of Jilin University.

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