Excellent thermoelectric performance of Bi₂MO₄Cl (M = Y, La, and Bi) derived from ultra-low lattice thermal conductivity.

ABSTRACT: Layered mixed-anion oxides are considered potential candidates for thermoelectric materials because they typically possess the advantages of oxides (high-temperature stability, low toxicity, and the use of cost-effective elements) and layered mixed-anion compounds (strong phonon anharmonicity and bonding heterogeneity). In this paper, we predicted the thermoelectric performance of environmentally friendly layered mixed-anion oxides Bi₂MO₄Cl (M = Y, La, and Bi) using density functional theory (DFT) calculations. The results show that Bi₃O₄Cl and Bi₂LaO₄Cl exhibit ultra-low average lattice thermal conductivities of less than 0.3 W m^-1 K^-1 at 1000 K, which are attributed to the combined effects of heavy at

SUBMITTER: Bi S 

PROVIDER: S-EPMC12451671 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature