Lone Pair Rotation and Bond Heterogeneity Leading to Ultralow Thermal Conductivity in Aikinite.

ABSTRACT: Understanding the relationship between the crystal structure, chemical bonding, and lattice dynamics is crucial for the design of materials with low thermal conductivities, which are essential in fields as diverse as thermoelectrics, thermal barrier coatings, and optoelectronics. The bismuthinite-aikinite series, Cu_1-x□_xPb_1-xBi_1+xS₃ (0 ≤ x ≤ 1, where □ represents a vacancy), has recently emerged as a family of n-type semiconductors with exceptionally low lattice thermal conductivities. We present a detailed investigation of the structure, electronic properties, and the vibrational spectrum of aikinite, CuPbBiS₃ (x = 0), in order to elucidate the origin of its ultralow thermal

SUBMITTER: Carnevali V 

PROVIDER: S-EPMC10141412 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature