High-Throughput Screening of Rattling-Induced Ultralow Lattice Thermal Conductivity in Semiconductors

• DOI: 10.1021/jacs.1c11887
• Publication Date: 2022-03-01T19:13:10Z
• Authors: Jielan Li; Wei Hu; Jinlong Yang
• Keywords: Lattice (music)

Thermoelectric (TE) materials with rattling model show ultralow lattice thermal conductivity for high-efficient energy conversion between heat and electricity. In this work, by analysis of the key spirit model, we propose an efficient empirical descriptor to realize high-throughput screening in a series semiconductors. This extracts structural information atoms whose bond lengths all nearest neighboring are larger than sum corresponding covalent radiuses. We obtain 1171 candidates from Materials Project (MP) Database that contains more 100 000 materials. Combining equation computation machine learning algorithm, compute approximate conductivities (κL) find κL values 532 less 2.0 W m-1 K-1 at 300 K, which can be regarded as criteria general. particular, demonstrate halide double perovskites structures κL, provides valuable references promising low future experiments. order further verify our computational results, calculate accurate Rb2SnBr6 CsCu3O2 solving phonon Boltzmann transport equation. has lowest value 0.1 K known so far.