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Arrays of Planar Vacancies in Superior Thermoelectric Ge 1− x − y Cd x Bi y Te with Band Convergence
Author(s) -
Hong Min,
Wang Yuan,
Liu Weidi,
Matsumura Syo,
Wang Hao,
Zou Jin,
Chen ZhiGang
Publication year - 2018
Publication title -
advanced energy materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.08
H-Index - 220
eISSN - 1614-6840
pISSN - 1614-6832
DOI - 10.1002/aenm.201801837
Subject(s) - materials science , thermoelectric effect , planar , crystallographic defect , doping , condensed matter physics , seebeck coefficient , thermoelectric materials , phonon , amorphous solid , density functional theory , dopant , phonon scattering , scattering , thermal conductivity , crystallography , optoelectronics , optics , physics , computational chemistry , thermodynamics , chemistry , computer graphics (images) , computer science , composite material
The multivalence bands in GeTe provide an additional handle to manipulate the thermoelectric performance. Herein, the density‐functional‐theory calculation indicates that Cd doping enables the convergence of these multivalence bands. Plus, the additional Bi dopant serving as the electron donors optimizes the carrier concentration, leading to an enhanced power‐factor in Ge 1− x − y Cd x Bi y Te. Moreover, comprehensive electron microscopy characterizations demonstrate the array of high‐density planar vacancies in Ge 1− x − y Cd x Bi y Te stemming from the absence of {111} Ge atomic planes, which is driven by the reduced formation energy in the scenario of Cd/Bi codoping. Simulations of phonon transport confirm the significant role of planar vacancies in scattering mid‐frequency phonons. Such high‐density planar vacancies, in tandem with grain boundaries and point defects, lead to a lattice thermal conductivity of 0.4 W m −1 K −1 in Ge 1− x − y Cd x Bi y Te, reaching the amorphous limit. Ultimately, a peak zT of 2.2 is realized, which promotes GeTe into the first echelon of cutting‐edge thermoelectric materials. The strategy of combining band convergence and planar vacancies opens an avenue to develop Pb‐free derivatives with superhigh thermoelectric efficiency.