Off‐Centering of Ge Atoms in GeBi2Te4 and Impact on Thermoelectric Performance

Abstract The crystal structure and transport properties of GeBi 2 Te 4 are investigated as a layered compound with potential applications as thermoelectric materials. A disordered arrangement of Ge and Bi atoms in a septuple‐layer structure is discovered through synchrotron radiation X‐ray diffraction and transmission electron microscopy. Neutron pair distribution function analysis revealed the presence of discordant Ge atoms with an off‐centering distance of 0.12 Å at 300 K. The thermal conductivity of GeBi 2 Te 4 is very low due to the strong phonon scattering. This is a result of the three Einstein local oscillators coupled with the disordered arrangement of atoms. This study also explores further the structural characteristics of these materials and their associated phonon scattering processes. The effect of Sb substitution for Ge on the electrical transport properties of the sample is profound, resulting in a change from p‐type to n‐type conduction. An enhanced thermoelectric figure of merit ( ZT ) of 0.45 at 523 K in the in‐plane direction is obtained. This research provides valuable insights into the crystal structure and transport properties of GeBi 2 Te 4 , showcasing its promising role as a thermoelectric material with potential for near‐room‐temperature applications.