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Bi2Se3薄膜及Pb掺杂电子结构变化的第一性原理研究
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中国矿业大学,中国矿业大学,江苏师范大学,中国矿业大学,中国矿业大学

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71.15.Nc, 71.20.Mq, 73.21.Ac

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Fundamental Research Funds for the Central Universities(Grant No. 2013XK07)


First-principles investigation of Bi2Se3 thin film and the films doped with Pb
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School of Materials Science and Engineering, China University of Mining and Technology,School of Materials Science and Engineering, China University of Mining and Technology,School of Physics and Electronic Engineering, Jiangsu Normal University,School of Materials Science and Engineering, China University of Mining and Technology,School of Materials Science and Engineering, China University of Mining and Technology

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    摘要:

    采用第一性原理平面波赝势方法,研究Bi2Se3从块体到薄膜的电子结构变化特性. 通过分析材料的原子位置以及电子间相互作用,具体探讨块体、双层和单层薄膜及单层Pb掺杂薄膜的能带结构、态密度等.计算结果表明,这几种材料的价带和导带主要由原子的p态构成,同时由于Bi(Pb)的6s轨道态对价带顶的影响,它们的带隙类型随着材料结构的变化,发生从直接带隙到间接带隙的转变,此外Pb掺杂单层薄膜后产生的Se(1/)层对其电子结构的变化有重要影响.

    Abstract:

    First-principles calculations are performed to investigate the electronic structure of the Bi2Se3 single-QL thin film and the films doped with Pb. Their band structures and densities of states are explored. The results show that the main composition of the valence band and conduction band of these films is p-states, and their band-gap type can change from the direct to the indirect as Bi2Se3 from block to film. In BiPbSe3 film, The newly appeared Se(1/) layer caused by the doped Pb has an significant impact on the electronic structures of the film, but in the Pb0.25Bi1.75Se3 thin film with the concentration of Pb ~5%, there is the similar band structure to the pristine film. This paper also discusses the modulation of Bi 6s orbital states at the valence band maximum and the concentration of carriers in doped films.

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陈磊,朱亚波,李延龄,范贺良,赫占军. Bi2Se3薄膜及Pb掺杂电子结构变化的第一性原理研究[J].稀有金属材料与工程,2016,45(11):2809~2813.[chenlei, zhuyabo, liyanling, fanheliang, hezhanjun. First-principles investigation of Bi2Se3 thin film and the films doped with Pb[J]. Rare Metal Materials and Engineering,2016,45(11):2809~2813.]
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  • 收稿日期:2014-07-26
  • 最后修改日期:2014-08-30
  • 录用日期:2014-09-28
  • 在线发布日期: 2016-12-08
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