Enhanced thermoelectric performance of two dimensional MS2 (M = Mo, W) through phase engineering(PDF)

Journal of Materiomics[ISSN:/CN:]

volumne:

Issue:

2018年04期

Page:

329-337

Research Field:

Publishing date:

2018-11-22

Info

Title:

Enhanced thermoelectric performance of two dimensional MS2 (M = Mo, W) through phase engineering

Highlights:

Bin Ouyang^a; Shunda Chen^b; Yuhang Jing^c; d; Tianran Wei^e; Shiyun Xiong^f; g; Davide Donadio^b

^a National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, United States； ^b Department of Chemistry, University of California Davis, One Shields Ave. Davis, California, 95616, United States； ^c Department of Astronautical Science and Mechanics, Harbin Institute of Technology, Harbin, Heilongjiang, 150001, China； ^d Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL, 61801, United States； ^e State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, 200050, China；....

Keywords:

Phase engineering; Thermoelectric; Transition metal dichalcogenides

PACS:

-

DOI:

https://doi.org/10.1016/j.jmat.2018.08.001

Abstract:

The potential application of monolayer MS₂ (M?=?Mo, W) as thermoelectric material has been widely studied since the first report of successful fabrication. However, their performances are hindered by the considerable band gap and the large lattice thermal conductivity in the pristine 2H phase. Recent discoveries of polymorphism in MS₂s provide new opportunities for materials engineering. In this work, phonon and electron transport properties of both 2H and 1T′ phases were investigated by first-principle calculations. It is found that upon the phase transition from 2H to 1T′ in MS₂, the electron transport is greatly enhanced, while the lattice thermal conductivity is reduced by several times. These features lead to a significant enhancement of power factor by one order of magnitude in MoS₂ and by three times in WS₂. Meanwhile, the figure of merit can reach up to 0.33 for 1T′MoS₂ and 0.68 for 1T′WS₂ at low temperature. These findings indicate that monolayer MS₂ in the 1T′ phase can be promising materials for thermoelectric devices application. Meanwhile, this work demonstrates that phase engineering techniques can bring in one important control parameter in materials design.

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