Crystal structures, electronic structures and conductivity of Si highly doped RuO<sub>2</sub>

LI Guorong; ZOU Xiangda; WANG Qifan; WANG Xin; TANG Zhongzhi; ZHOU Yangjie; TANG Dian

doi:10.11949/j.issn.0438-1157.20180070

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Crystal structures, electronic structures and conductivity of Si highly doped RuO₂

更新时间：2025-12-10

- Crystal structures, electronic structures and conductivity of Si highly doped RuO₂
- CIESC Journal Issue 8, Pages: 3717-3723(2018)
- 作者机构：
  
  1. 福州大学材料科学与工程学院,福建,福州,350108
  2. 福州大学材料研究所,福建,福州,350216
  3. 福建省冶金研究所,福建,福州,350111
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20180070
  CLC： G146.7O472+.4
- Online First：05 August 2018，
  
  Published：05 August 2018
- 稿件说明：
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LI Guorong, ZOU Xiangda, WANG Qifan, et al. Crystal structures, electronic structures and conductivity of Si highly doped RuO₂[J]. CIESC Journal, 2018, (8): 3717-3723. DOI: 10.11949/j.issn.0438-1157.20180070.
DOI：

LI Guorong, ZOU Xiangda, WANG Qifan, et al. Crystal structures, electronic structures and conductivity of Si highly doped RuO₂[J]. CIESC Journal, 2018, (8): 3717-3723. DOI: 10.11949/j.issn.0438-1157.20180070. DOI：

摘要

通过密度泛函理论（density functional theory，DFT）的第一性原理，研究了高Si掺杂的（Ru1-xSix）O2（x=0、0.125、0.25、0.375、0.5）固溶体材料的晶体结构特征；对采用热分解制备的Si掺杂RuO2的相分析，证实了通过合适的热分解工艺，可以实现高浓度Si的代位掺杂；能带结构研究显示，高Si掺杂RuO2材料始终保持金属特性；态密度分析表明，Si可以提供少许Si-3p电子，但导电主体仍来自Ru-4d与O-2p电子；高Si掺杂（Ru1-xSix）O2的电导率随Si掺杂量的变化符合一阶指数衰减趋势。

Abstract

The first-principle method based on the density functional theory(DFT) was performed to investigate the crystal structural characteristics of highly Si-doped (Ru1-xSix)O2 (x=0

0.125

0.25

0.375 and 0.5). The phase analysis of Si-doped RuO2 evidently proves that the high concentrated Si solid solutions are achieved by thermal decomposition with proper annealing process. The band structures show that the highly Si-doped RuO2 always maintains metallic nature. The density of states suggests that the electrical conductive-hosts originate from Ru-4d and O-2p electrons

along with small amount Si-3p electrons. The descending of electrical conductivity of Si-doped (Ru1-xSix)O2 abides by the single exponential attenuation trend with increasing Si doping.

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Crystal structures, electronic structures and conductivity of Si highly doped RuO2

DOI：10.11949/j.issn.0438-1157.20180070

摘要

Abstract

关键词

Keywords

references

Crystal structures, electronic structures and conductivity of Si highly doped RuO₂