To
realize the widespread use of thermoelectric (TE) applications,
developing low-cost, eco-friendly, and high-performance TE materials
with an optimal band gap is essential. We find that the lapieite grouprock-forming
minerals buried deep in the earthwith the general formula
MCuPnQ3 (M = Ni, Pt, and Pd; Pn = Sb and Bi; and Q = S
and Se) comprise the key metrics to become “Thermoelectric
Rockstars”. Our detailed chemical and phonon analyses show
that the coexistence of weak covalent, partially ionic, and metavalent
bonds and the stereoactive lone-pair electrons on Pn benefit the thermoelectric
performance of the lapieite group. In PdCuBiSe3, for example,
the elongated and soft Cu–Q and Pn–Q bonds along the
c-axis synergistically suppress the lattice heat transport (κL) to 0.3 W m–1 K–1 and
improve the power factor to 3 mW m–1 K–2 at 600 K, approaching the so-called “phonon-glass electron-crystal”
paradigm. Likewise, the other members of the lapieite group achieve
a high TE performance. The band structure and Fermi surface analyses
indicate that the high band degeneracy (N
v = 11) contributes to their high TE performance. Thus, the minerals
of the lapieite group, having nontoxic and earth-abundant elements,
such as the Ni-based ones, open up a quick path for developing new
practical TE materials, awaiting further experimental validations.
Hosts of 2D materials exist, yet few allow compositional and structural tailoring as the MQ2 (M=Mo,W; Q=S, Se) family does, for which various structural superlattices have been synthesized. Using thoroughly...
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