Point Defect Engineering Thermoelectrics: From Disorder to Order
Abstract
ABSTRACT The persistent coupling between lattice thermal conductivity ( κ L ) and carrier mobility ( µ ) remains the central bottleneck in thermoelectric optimization: randomly distributed defects that scatter phonons inevitably degrade electron transport. This review establishes the disorder‐to‐order transition of crystallographic defects as a unifying design principle to overcome this trade‐off. We systematically examine three defect families, including substitutional atoms, vacancies, interstitials and antisite defects demonstrate how their spatial reconfiguration from random distributions into ordered architectures fundamentally decouples phonon and electron transport. Representative examples include iso‐size alloying and symmetry enhancement in substitutional systems, vacancy‐derived dislocation networks and ordered vacancy layers, lattice planarization via targeted vacancy filling, and self‐assembled interstitial clusters and climb dislocations. We further extend this paradigm into the mechanical domain, showing that ordered interstitials at twin boundaries simultaneously enhance mechanical strength and thermoelectric performance. A consistent conclusion emerges across all systems: performance gains arise from controlling defect spatial arrangement rather than introducing additional disorder, offering a coherent framework for the next generation of high‐performance, mechanically robust thermoelectric materials.
Article Details
Authors (24)
Yang Zhang
Yuxuan Yang
Guyang Peng
Tong Song
Rongrong Li
Wanbo Qu
Kangjin Zhou
State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an China
Tianle Xie
State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an China
Chaoliang Zhang
State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an China
Kun Wang
Beijing National Laboratory for Molecular Science, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering
Zhihao Zhao
Jiandong Wang
Xianghong Zhou
State Key Laboratory for Mechanical Behavior of Materials Electronic Materials Research Laboratory (Key Lab of Education Ministry) School of Electronic Science and Engineering Xi'an Jiaotong University Xi'an China
Yuetao Zhang
State Key Laboratory for Mechanical Behavior of Materials Electronic Materials Research Laboratory (Key Lab of Education Ministry) School of Electronic Science and Engineering Xi'an Jiaotong University Xi'an China
Yushan Guo
Yihua Zhang
Center of Drug Discovery, State Key Laboratory of Natural Medicines
Xingwu Zou
Qinghai Institute of Salt Lakes (ISL) Chinese Academy of Sciences Xining China
JinXiao Bao
School of Materials Science and Engineering, Inner Mongolia University of Science and Technology 2 , Baotou 014010,
Shengwu Guo
State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an China
Stephen J. Pennycook
State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an China
Fei Li
Jun Sun
Xiangdong Ding
Haijun Wu