| In、Sc掺杂对SrTiO_3电子结构和光学性质的影响(英文) |
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| 引用本文： | 贠江妮,张志勇.In、Sc掺杂对SrTiO_3电子结构和光学性质的影响(英文)[J].物理化学学报,2010,26(3). |
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| 作者姓名： | 贠江妮 张志勇 |
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| 作者单位： | 西北大学信息科学与技术学院,西安,710127 |
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| 基金项目： | 陕西省自然科学基金，西北大学研究生创新基金 |
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| 摘 要： | 采用基于密度泛函理论的第一性原理平面波超软赝势计算方法,研究了In、Sc p型掺杂对SrTiO_3母体化合物稳定性、电子结构和光学性质的影响.计算结果表明:掺杂后,SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3的稳定性降低,体系显示p型简并半导体特征,掺杂仅引起杂质原子近邻区域的几何结构发生变化.同时,SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3体系的光学带隙分别展寬0.35、0.30 eV,光学吸收边发生蓝移,在1.25.2.00 eV的能量区间出现新的吸收峰,该吸收峰与体系Drude型自由载流子的激发相关.此外,SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3体系的可见光透过率有了明显的提高,在350-625 nm波长范围透过率高于85%.掺杂原子在费米能级处低的电子态密度限制了跃迁概率和光吸收.大的禁带宽度、小的跃迁概率和弱的光吸收是SrIn_(0.125)Ti_(0.875)O_3和SrSc_(0.125)Ti_(0.875)O_3体系具有较高光学透明度的原因.
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| 关 键 词： | 第一性原理计算 P型掺杂 电子结构 光学性质 |
Effect of In and Sc Doping on the Electronic Structure and Optical Properties of SrTiO_3 |
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| YUN Jiang-Ni,ZHANG Zhi-Yong.Effect of In and Sc Doping on the Electronic Structure and Optical Properties of SrTiO_3[J].Acta Physico-Chimica Sinica,2010,26(3). |
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| Authors: | YUN Jiang-Ni ZHANG Zhi-Yong |
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| Institution: | YUN Jiang-Ni ZHANG Zhi-Yong (School of Information Science , Technology,Northwest University,Xi\'an 710127,P.R.China) |
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| Abstract: | The effect of In and Sc p-type doping on the structural stability,electronic structure,and optical properties of SrTiO3 was investigated by first-principles calculations of plane wave ultra-soft pseudo-potential based on density functional theory (DFT).The calculated results revealed that the structural stability of SrTiO3 was weakened after In and Sc doping and that the partial substitution of In for Ti (or Sc for Ti) merely resulted in local structural changes around the dopant sites.The doped SrIn0.125Ti... |
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| Keywords: | SrTiO_3 First-principles calculation SrTiO_3 p-type doping Electronic structure Optical property |
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