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author:

Shen, Jinni (Shen, Jinni.) [1] (Scholars:沈锦妮) | Xie, Tianzhu (Xie, Tianzhu.) [2] | Zhang, Longkun (Zhang, Longkun.) [3] | Wang, Ping (Wang, Ping.) [4] | Fang, Zhenxing (Fang, Zhenxing.) [5]

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Scopus SCIE

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.

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Community:

  • [ 1 ] [Shen, Jinni]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 2 ] [Xie, Tianzhu]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 3 ] [Zhang, Longkun]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 4 ] [Wang, Ping]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 5 ] [Shen, Jinni]Fuzhou Univ, Coll Mat Sci & Engn, Key Lab Ecomat Adv Technol, Fuzhou 350108, Peoples R China
  • [ 6 ] [Fang, Zhenxing]Zunyi Normal Univ, Dept Phys, Zunyi 563006, Guizhou, Peoples R China

Reprint 's Address:

  • [Fang, Zhenxing]Zunyi Normal Univ, Dept Phys, Zunyi 563006, Guizhou, Peoples R China

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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 Discipline: MULTIDISCIPLINARY;

ESI HC Threshold:420

JCR Journal Grade:1

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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