高Si掺杂RuO_2材料的晶体结构、电子结构和导电性

Crystal structures, electronic structures and conductivity of Si highly doped RuO_2

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-x Six)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Ru O2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Ru O2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-x Six)O2的电导率随Si掺杂量的变化符合一阶指数衰减趋势。

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.