Anomalous strain-dependent thermoelectric properties of cubic stuffed-diamond Li Cu 3 Ti Q 4 ( Q  =  S , Se )

Developing high-performance thermoelectric (TE) materials composed of low-toxic elements alternative to $\mathrm{Pb}$-based compounds is essential for the widespread application of TE technology. Recently, a new stuffed-diamond structure ${\mathrm{Li}\mathrm{Cu}}_{3}{\mathrm{Ti}\mathrm{Q}}_{4}$ ($\mathrm{Q}$ = $\mathrm{S},\phantom{\rule{0.2em}{0ex}}\mathrm{Se}$) with moderate band gap and low hole carrier effective masses has been synthesized [J. Am. Chem. Soc. 144, 12789 (2022)], which could be a promising candidate for TE applications. Here, based on first-principle calculations combined with Boltzmann transport theory, we systematically study the electronic and thermal transport properties of…

• ED
  Education Department of Hunan Province

  Awards: 24A0296, 22B0868
• NS
  Natural Science Foundation of Hunan Province

  Awards: 2025JJ50045, 2023JJ40248
• UO
  University of South China
• NC
  National College Students Innovation and Entrepreneurship Training Program

  Award: S202310555083