Substitution energy-guided screening of diffusion barrier materials for Ag 2Se-based thermoelectric coolers
Year: 2025
Type: article
Abstract: Diffusion barrier materials (DBMs) are critical for the stability and efficiency of thermoelectric devices. Conventional DBM selection via density functional theory (DFT) calculations is computationally intensive. Here, we introduce an efficient screening approach that employs substitution energy as a surrogate for interfacial reaction energy, significantly reducing computational demand. By integrating substitution energy with migration energy barriers, we identify Ni as a robust DBM for Ag2Se. Experimental validation confirms that Ni/Ag2Se joints exhibit low contact resistivity (6.6 μΩ·cm2) and high thermal stability after 30 days of thermal aging. The Te-free Ag2Se/MgAgSb devices achieve a maximum cooling temperature difference of 68 K at 350 K, comparable to state-of-the-art Ag2Se/Bi2Te3 devices, while demonstrating excellent durability over 2000 power cycles. This strategy offers a rapid and reliable framework for DBM selection, accelerating the advancement of high-performance thermoelectric devices.
Source: Nano Research
Authors: Shiyuan Zhao, Xiao-Lei Shi, Qi Zhou, Zhongwei Zhang, Jisheng Liang, Zhengniu Pan, Sijing Zhu, Meng Li, Wenyi Chen, Jun-Liang Chen, Jie Gao, Tomohiro Sato, Lei Miao, Zhi-Gang Chen
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $5,290
Awards: G2481166514, G2999218584, G3544586433
OpenAlex ID: W7077082807