@article{Zhao2025, 
author = {Shiyuan Zhao and Xiao-Lei Shi and Qi Zhou and Zhongwei Zhang and Jisheng Liang and Zhengniu Pan and Sijing Zhu and Meng Li and Wenyi Chen and Jun-Liang Chen and Jie Gao and Tomohiro Sato and Lei Miao and Zhi-Gang Chen},
title = {Substitution energy-guided screening of diffusion barrier materials for Ag2Se-based thermoelectric coolers},
year = {2025},
journal = {Nano Research},
volume = {18},
number = {10},
pages = {94907903},
keywords = {thermoelectric, Ag2Se, device, diffusion barrier, substitution energy},
url = {https://www.sciopen.com/article/10.26599/NR.2025.94907903},
doi = {10.26599/NR.2025.94907903},
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.}
}