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Y,Zr,Nb 掺杂 SnO2电子结构的第一性原理研究
Study on Electronic Structure of Y,Zr and Nb doped SnO2 by first principles
摘要点击 26  全文点击 13  投稿时间:2018-02-01  修订日期:2018-04-04
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DOI编号  
中文关键词   SnO2, 第一性原理,能带结构, 态密度
英文关键词   SnO2, first principles, band structures, density of states
基金项目   
作者单位E-mail
伏春平 重庆文理学院 fuchunping@163.com 
孙凌涛 重庆文理学院  
中文摘要
    本文基于第一性原理方法研究了Y, Zr, Nb在Sn位掺杂SnO2的键长变化、稳定性、能带结构以及态密度. 结果表明: Y, Zr, Nb在Sn位掺杂SnO2使附近的键长发生改变,改变量最大是Y掺杂SnO2体系;掺杂体系的杂质替换能都为负值,表明体系为稳定结构;掺杂使SnO2能级增多,能较好的调节带隙值;而Y掺杂SnO2体系价带顶端有一条能级越过了费米线表明该体系呈现出半导体的特征;同时,Y, Zr, Nb掺杂SnO2使导带底端的能级出现分离;在低能区的态密度仍主要由Sn、O的s轨道贡献;在高能区态密度的掺杂体系出现sp杂化的现象;Zr掺杂SnO2的态密度能量向低能区移动.
英文摘要
    In this work, band structures and densities of states of yttrium, zirconium and niobium doped SnO2 are studied by first principles method. Comparing with the pure SnO2, the bond lengths of the doped SnO2 for these impurities at Sn positions are changed. The largest change is the Y doped SnO2 system. All doped structures are stable, because the substitution energies of impurities can all be negative.With the increase of the energy level of SnO2, the band gap can be adjusted well. An energy level crosses the Fermi line in the Y doped SnO2 system, it shows that the system has the characteristics of semiconductors. There is a separation of energy levels at the bottom of the guide band in the Y, Zr and Nb doped SnO2 systems.The density of states is still mainly contributed by the s orbits of Sn and O in the low energy region.The density of states of the doped system is sp hybrids. The density of state moves to the low energy region in the Zr doped SnO2.low energy region. the density of states of the doped system is sp hybrids. The density of state moves to the low energy region in the Zr doped SnO2

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