| Sn_(1-x)Sb_xO_2固溶体电极的形成能与电子结构 |
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| 引用本文： | 梁镇海,丁永波,樊彩梅,郝晓刚,韩培德.Sn_(1-x)Sb_xO_2固溶体电极的形成能与电子结构[J].物理化学学报,2010,26(3). |
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| 作者姓名： | 梁镇海 丁永波 樊彩梅 郝晓刚 韩培德 |
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| 作者单位： | 1. 太原理工大学化学化工学院,太原,030024
2. 太原理工大学材料科学与工程学院,太原,030024 |
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| 摘 要： | 为研究Sb掺杂对Ti/snO_2电极稳定性与导电性的影响,采用基于密度泛函理论的平面波赝势方法对金红石型SnO_2及不同比例Sb掺杂SnO_2体系进行了第一性原理计算,用广义梯度近似方法优化了Sn_(1-x)Sb_xO_2固溶体电极的晶体结构,计算了掺杂前后体系的电子结构以及不同掺杂比例时的形成能.结果表明:Sb替代Sn后,晶格常数与晶胞体积均增加,但掺杂形成能随掺杂量变化不大,在掺杂量为0.083时掺杂形成能达到最低值5.08 eV,稳定性最好.掺杂Sb后,在费米能级至最低导带处存在Sb 5s电子态分布,产生施主能级;同时Sb掺杂后,在导带底形成的可填充电子数也从未掺杂的4增加到了掺杂后的19,导电性明显增强,且在掺杂量为0.063时导电性最强.本文的计算结果为钛基Sn_(1-x)Sb_xO_2氧化物电极的开发与应用提供了理论依据.
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| 关 键 词： | 电子结构 Sb掺杂SnO_2 第一性原理 形成能 |
Formation Energy and Electronic Structure of a Sn_(1-x)Sb_xO_2 Solid Solution Electrode |
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| LIANG Zhen-Hai,DING Yong-Bo,FAN Cai-Mei,HAO Xiao-Gang,HAN Pei-De.Formation Energy and Electronic Structure of a Sn_(1-x)Sb_xO_2 Solid Solution Electrode[J].Acta Physico-Chimica Sinica,2010,26(3). |
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| Authors: | LIANG Zhen-Hai DING Yong-Bo FAN Cai-Mei HAO Xiao-Gang HAN Pei-De |
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| Institution: | LIANG Zhen-Hai1,DING Yong-Bo1 FAN Cai-Mei1 HAO Xiao-Gang1 HAN Pei-De2 (1College of Chemistry , Chemical Engineering,Taiyuan University of Technology,Taiyuan 030024,P.R.China,2College of Materials Science , Engineering,P.R.China) |
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| Abstract: | A theoretical study on Sb-doped SnO2 was carried out using a plane wave pesudopotential schene density functional theory (DFT) at the generalized gradient approximation (GGA) level.Stability and conductivity analyses were performed based on the formation energy of doping and the electronic structures.Results show that the SnO2 lattice constants expand into a distorted rutile structure as the antimony content increases.The formation energy of doping shows little change as the doping ratio changes and it has ... |
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| Keywords: | Electronic structur Sb-doped SnO_2 First-principles Formation energy |
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