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作者:

Xiao, Yixin (Xiao, Yixin.) | Zhang, Xin (Zhang, Xin.) | Li, Rongrong (Li, Rongrong.) | Zhang, Jiuxing (Zhang, Jiuxing.)

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EI Scopus SCIE

摘要:

Ba-doped electrides (Ca1-xBax)12A7:e(-) (0 <= x <= 0.05) bulk was rapidly prepared by high-temperature solid-phase reaction combined with spark plasma sintering, and the preparation time was shortened to about 3 h. The electrical transport properties were tested at room temperature. The results show that Ba doping is beneficial to the optimization of C12A7:e(-) electric transport properties, where (Ca0.96Ba0.04)12A7:e(-) samples have the highest conductivity (1145 S/cm) and the highest carrier concentration (2.26 x 10(21) cm(-3)). The carrier concentration increased by nearly one order of magnitude compared to the C12A7:e(-) sample prepared under the same conditions. The electronic structure of (Ca0.96Ba0.04)12A7:e(-) and C12A7:e(-) was calculated by first-principles. The calculation results show that (Ca0.96Ba0.04)12A7:e(-) is lower than the frame conduction band of C12A7:e(-), and the density of states near the Fermi level increases, indicating that Ba doping is beneficial to the optimization of C12A7:e(-) electric transport performance. The results of first-principles calculation provide theoretical support for the experiment.

关键词:

12CaO center dot 7Al(2)O(3) electrides electrical transport Ba doping first principles

作者机构:

  • [ 1 ] [Xiao, Yixin]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 2 ] [Zhang, Xin]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 3 ] [Li, Rongrong]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 4 ] [Zhang, Jiuxing]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China
  • [ 5 ] [Zhang, Jiuxing]Hefei Univ Technol, Sch Mat Sci & Engn, Hefei 230009, Peoples R China

通讯作者信息:

  • [Zhang, Xin]Beijing Univ Technol, Coll Mat Sci & Engn, Key Lab Adv Funct Mat, Minist Educ, Beijing 100124, Peoples R China

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来源 :

JOURNAL OF ELECTRONIC MATERIALS

ISSN: 0361-5235

年份: 2020

期: 4

卷: 49

页码: 2471-2478

2 . 1 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:169

被引次数:

WoS核心集被引频次: 12

SCOPUS被引频次: 11

ESI高被引论文在榜: 0 展开所有

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