title: Nanodopant-induced band modulation in AgPb(m)SbTe(2+m)-type thermoelectrics.
abstract: The structure-property relation is a key outstanding problem in the study of nanocomposite materials. Here we elucidate the fundamental physics of nanodopants in thermoelectric nanocomposites XPb(m)YTe(2+m) (X = Ag, Na; Y = Sb, Bi). First-principles calculations unveil a sizable band-gap widening driven by nanodopant-induced lattice strain and a band split-off mainly caused by the spin-orbit interaction in nanodopant. Boltzmann transport calculations on PbTe with modified band mimicking nanodopant-induced modulations show significant but competing effects on high-temperature electron transport behavior. These results offer insights for understanding experimental findings and optimizing thermoelectric properties of narrow band-gap semiconductor nanocomposites.
authors.affiliation: Department of Physics and HiPSEC, University of Nevada, Las Vegas, Nevada 89154, USA.
authors.forename: Yi
authors.initials: Y
authors.lastname: Zhang
authors.forename: Xuezhi
authors.initials: X
authors.lastname: Ke
authors.forename: Changfeng
authors.initials: C
authors.lastname: Chen
authors.forename: Jihui
authors.initials: J
authors.lastname: Yang
authors.forename: Paul R C
authors.initials: PR
authors.lastname: Kent