Stability and thermoelectric performance of the two-dimensional rare-earth compounds RTeCl (R=La,Pr,Nd)

Wei，Haoran1; Jin，Xin2; Xiao，Xiaoliang1; Shi，Li1; Duan，Yuanhao1; Fan，Jing3; Wang，Rui1,4,5; Wu，Xiaozhi1,5

2024-05-01

10.1103/PhysRevApplied.21.054026

Physical Review Applied   影响因子和分区

2331-7019

Thermoelectric conversion technology is increasingly important for sustainable energy, particularly in transforming waste heat into electricity. In this study, we explore the thermoelectric properties of three novel two-dimensional materials, monolayer RTeCl (with R=La,Pr,Nd), using density-functional theory and semiclassical Boltzmann transport theory. These materials are stable and can be easily exfoliated from bulk structures due to their low cleavage energy. Notably, monolayer RTeCl materials have high power factors ((2.04 - 4.48)×104μWm-1K-2), attributed to multiple valleys in their valence-band maximum. Their complex crystal structures and the presence of two heavy elements contribute to an ultralow lattice thermal conductivity ((2.42 - 4.58)Wm-1K-1) at room temperature. Impressively, the figure of merit (ZT) values of monolayer RTeCl range from 0.4 to 1.2 at 300 K. Across the temperature range of 300 to 700 K, the average ZT value and thermoelectric conversion efficiency reach 1.32 - 2.75 and 15.3% - 22.6%, respectively. Our results indicate that monolayer RTeCl is a promising candidate for nanoelectronics and low-dimensional thermoelectric devices, offering a new avenue for high-performance thermoelectric materials.

SCI ; EI

英语

其他

2-s2.0-85193204312

Scopus

1.Institute for Structure and Function,Department of Physics,Chongqing University,Chongqing,400044,China
2.College of Physics and Electronic Engineering,Chongqing Normal University,Chongqing,401331,China
3.Center for Computational Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
4.Center of Quantum Materials and Devices,Chongqing University,Chongqing,400044,China
5.Chongqing Key Laboratory for Strongly Coupled Physics,Chongqing,400044,China

Wei，Haoran,Jin，Xin,Xiao，Xiaoliang,et al. Stability and thermoelectric performance of the two-dimensional rare-earth compounds RTeCl (R=La,Pr,Nd)[J]. Physical Review Applied,2024,21(5).

Wei，Haoran.,Jin，Xin.,Xiao，Xiaoliang.,Shi，Li.,Duan，Yuanhao.,...&Wu，Xiaozhi.(2024).Stability and thermoelectric performance of the two-dimensional rare-earth compounds RTeCl (R=La,Pr,Nd).Physical Review Applied,21(5).

Wei，Haoran,et al."Stability and thermoelectric performance of the two-dimensional rare-earth compounds RTeCl (R=La,Pr,Nd)".Physical Review Applied 21.5(2024).