Boosting thermoelectric performance of HfSe2 monolayer by selectivity chemical adsorption

Si-Zhao Huang; Cheng-Ge Fang; Jia-Xing Guo; Bi-Yi Wang; Hong-Dong Yang; Qing-Yi Feng; Bo Li; Xia Xiang; Xiao-Tao Zu; Hong-Xiang Deng

doi:10.1016/j.jcis.2023.02.044

Boosting thermoelectric performance of HfSe₂ monolayer by selectivity chemical adsorption

J Colloid Interface Sci. 2023 Jun:639:14-23. doi: 10.1016/j.jcis.2023.02.044. Epub 2023 Feb 11.

Authors

Si-Zhao Huang¹, Cheng-Ge Fang², Jia-Xing Guo¹, Bi-Yi Wang³, Hong-Dong Yang⁴, Qing-Yi Feng¹, Bo Li¹, Xia Xiang⁵, Xiao-Tao Zu¹, Hong-Xiang Deng⁶

Affiliations

¹ School of Physics, University of Electronic Science and Technology of China, Chengdu 611731, China.
² China Academy of Launch Vehicle Technology, Beijing 10076, China.
³ Science and Technology on Electro-Optical Information Security Control Laboratory, Tianjin 300308, China.
⁴ Shanghai Institute of Space Power-Sources, Shanghai 200245, China.
⁵ School of Physics, University of Electronic Science and Technology of China, Chengdu 611731, China. Electronic address: xiaxiang@uestc.edu.cn.
⁶ School of Physics, University of Electronic Science and Technology of China, Chengdu 611731, China. Electronic address: denghx@uestc.edu.cn.

PMID: 36804787
DOI: 10.1016/j.jcis.2023.02.044

Abstract

In this work, a strategy to boosting thermoelectric (TE) performance of 2D materials is explored. We find that, appropriate chemical adsorption of atoms can effectively increase the TE performance of HfSe₂ monolayer. Our results show that the adsorption of Ni atom on HfSe₂ monolayer (Ni-HfSe₂) can improve the optimal power factor PF and ZT at 300 K, increased by more than ∼67% and ∼340%, respectively. The PF and ZT of Ni-HfSe₂ at 300 K can reach 85.06 mW m^-1 K^-2 and 3.09, respectively. The detailed study reveal that the adsorption of Ni atom can induce additional conductional channels of electrons, enhance the coupling of acoustic-optical phonons and the phonon anharmonicity, resulting in an obvious increment of electrical conductivity (increased by more than ∼89%) in n-type doped system and an ultralow phonon thermal conductivity (1.17 W/mK at 300 K). The high electrical conductivity and ultralow phonon thermal conductivity results in the significant increments of PF and ZT. Our study also shows that, Ni-HfSe₂ is a thermal, dynamic and mechanical stable structure, which can be employed in TE application. Our research indicates that selectivity chemical adsorption is a promising way to increase TE performance of 2D materials.

Keywords: First-principles calculations; Phonon transport; Surface adsorption; Thermoelectric performance.