Structure-thermal property relationships of aikinite PbCuBiS3

Understanding the structural properties and chemical bonding in complex multinary chalcogenides is highly valuable, as it provides vital information for controlling their physical properties to suit various technological applications. We report on the structural, thermal, and electronic properties of PbCuBiS3 by incorporating an experimental and theoretical investigation of this material. Analysis of the experimental temperature-dependent heat capacity and thermal conductivity data show that weak bonding and strong lattice anharmonicity give rise to ultralow thermal conductivity. Chemical bonding information obtained from the density functional theory electronic calculations reveal significant antibonding interactions that underscore the dominant role of the Cu-S tetrahedra on occupied antibonding states, as well as a highly distorted Pb/Bi-S environment inducing weak bonding and strong lattice anharmonicity. This study broadens our understanding of the structure-property relationships for this material, and can be useful for developing this and similar chalcogenide materials for potential applications of interest.