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[期刊论文]

Si2Ge: A New VII-Type Clathrate with Ultralow Thermal Conductivity and High Thermoelectric Property

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author:

Shen, J. (Shen, J..) [1] | Xie, T. (Xie, T..) [2] | Zhang, L. (Zhang, L..) [3] | Unfold

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Scopus

Abstract:

Based on global particle-swarm optimization algorithm and density functional theory methods, we predicted an alloyed Si2Ge compond with body centered tetragonal type VII clathrate (space group I4/mmm) built by a truncated octahedron fromed by six quadrangles and eight hexagons ([4668]). Si2Ge clathrate is 0.06 eV/atom lower than VII Si clathrate and thermally stable up to 1000 K. It has an indirect band gap of 0.23 eV, high p-doping Seebeck coefficient and n-doping electrical conductivity. It owns a low lattice thermal conductivity of 0.28 W/mK at 300 K because of its weak bonding and strong anharmonic interaction of longitudinal acoustic and low-lying optical phonons. The moderate electronic transport properties together with low lattice thermal conductivity results in a high optimal thermoeletric performance value of 2.54 (1.49) at 800 (1000) K in n (p)-doped Si2Ge. © 2020, The Author(s).

Community:

  • [ 1 ] [Shen, J.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 2 ] [Shen, J.]Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 3 ] [Xie, T.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 4 ] [Zhang, L.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 5 ] [Wang, P.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350108, China
  • [ 6 ] [Fang, Z.]Department of Physics, Zunyi Normal University, Zunyi, Guizhou 563006, China

Reprint 's Address:

  • [Fang, Z.]Department of Physics, Zunyi Normal UniversityChina

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Source :

Scientific Reports

ISSN: 2045-2322

Year: 2020

Issue: 1

Volume: 10

4 . 3 7 9

JCR@2020

3 . 8 0 0

JCR@2023

ESI HC Threshold:420

JCR Journal Grade:1

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

30 Days PV: 0

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