@article{Li2022, 
author = {Jialiang Li and Xiaolian Zhang and Haoqin Ma and Bo Duan and Guodong Li and Jiong Yang and Hongtao Wang and Houjiang Yang and Ling Zhou and Pengcheng Zhai},
title = {Dual occupations of sulfur induced band flattening and chemical bond softening in p-type SyCo4Sb12-2yS2y skutterudites},
year = {2022},
journal = {Journal of Materiomics},
volume = {8},
number = {1},
pages = {88-95},
keywords = {Electronegative filling skutterudites, Self-charge compensation, Band flattening, Bond softening},
url = {https://www.sciopen.com/article/10.1016/j.jmat.2021.05.003},
doi = {10.1016/j.jmat.2021.05.003},
abstract = {The electronegative filling in skutterudites not only broadened the scope of filling atoms, but also facilitated the preparation of p-type skutterudites. However, the introduction of a single sulfur atom in the Co4Sb12 cannot be achieved without charge compensation through the traditional equilibrium method. In the present study, the dual occupations of S-atoms by self-charge compensation were shown as the most stable forms under high pressure, and a series of p-type SyCo4Sb12-2yS2y skutterudites was successfully prepared by high-pressure-high-temperature (HPHT) method. The electronic structures and transport properties of as-obtained materials were investigated, and the related mechanisms were explored. The results suggested that the presence of S-impurities led to flattening of the electronic band that led to a higher Seebeck coefficient. The S-doped Co4Sb12 displayed lower elastic modulus, elastic constant, and Debye temperature, thus indicating the chemical bond softening in skutterudites. The thermal conductivities of SyCo4Sb12-2yS2y compounds reduced monotonously with the increase in S-content. This study provides a new and promising avenue for optimizing the thermoelectric properties of p-type Co4Sb12.}
}