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硒掺杂锗碲相变存储材料的第一性原理研究

方治乾 缪奶华 周健

方治乾, 缪奶华, 周健等 . 硒掺杂锗碲相变存储材料的第一性原理研究[J]. 北京航空航天大学学报, 2018, 44(5): 1066-1073. doi: 10.13700/j.bh.1001-5965.2017.0332
引用本文: 方治乾, 缪奶华, 周健等 . 硒掺杂锗碲相变存储材料的第一性原理研究[J]. 北京航空航天大学学报, 2018, 44(5): 1066-1073. doi: 10.13700/j.bh.1001-5965.2017.0332
FANG Zhiqian, MIAO Naihua, ZHOU Jianet al. First-principles study of Se doped GeTe phase-change material[J]. Journal of Beijing University of Aeronautics and Astronautics, 2018, 44(5): 1066-1073. doi: 10.13700/j.bh.1001-5965.2017.0332(in Chinese)
Citation: FANG Zhiqian, MIAO Naihua, ZHOU Jianet al. First-principles study of Se doped GeTe phase-change material[J]. Journal of Beijing University of Aeronautics and Astronautics, 2018, 44(5): 1066-1073. doi: 10.13700/j.bh.1001-5965.2017.0332(in Chinese)

硒掺杂锗碲相变存储材料的第一性原理研究

doi: 10.13700/j.bh.1001-5965.2017.0332
基金项目: 

国家自然科学基金 61274005

详细信息
    作者简介:

    方治乾  男, 硕士研究生。主要研究方向:相变存储材料

    缪奶华  男, 博士, 副教授, 硕士生导师。主要研究方向:计算材料学、相变存储材料、热电材料

    周健  男, 博士, 副教授, 硕士生导师。主要研究方向:计算材料学、相变存储材料、热电材料

    通讯作者:

    周健, E-mail: jzhou@buaa.edu.cn

  • 中图分类号: TB34;O474

First-principles study of Se doped GeTe phase-change material

Funds: 

National Natural Science Foundation of China 61274005

More Information
  • 摘要:

    硒(Se)掺杂可以大幅提高锗碲(GeTe)相变存储材料的再结晶温度,使其具有更高的服役温度和更好的数据保持力,然而Se掺杂对GeTe微观结构和电学性质的影响机制尚不清楚。采用第一性原理计算方法,对Se掺杂GeTe相变存储材料的几何构型、成键性质和电子性质进行了理论研究。结果表明,对于GeTe完美晶体,掺杂的Se原子优先取代Te原子。而对含本征Ge空位的GeTe体系,Se倾向于取代与Ge空位最近邻的Te原子。Se原子与Ge空位具有吸引作用,抑制了Ge空位的移动,从而提高其再结晶温度。Se掺杂导致含Ge空位的菱方相体积收缩,带隙减小,而使含Ge空位的面心立方相体积膨胀,带隙增大。Se掺杂减小了GeTe两晶相的体积差异。计算结果为解释实验中Se掺杂导致的奇特相变性质提供了重要线索。

     

  • 图 1  GeTe晶体结构

    Figure 1.  Crystalline structure of GeTe

    图 2  完美GeTe晶体掺杂前后在(100)面上的ELF截面图(等高线间隔为0.14)

    Figure 2.  ELF contour plots on (100) plane for Se doped ideal GeTe crystal (interval is 0.14)

    图 3  Se掺杂Ge31Te32菱方相和Ge31Te32面心立方相的形成能随Se原子与Ge空位之间距离的变化

    Figure 3.  Formation energy of Se doping in rhombohedral Ge31Te32 and fcc Ge31Te32 versus distance between doped Se atom and Ge vacancy

    图 4  Se掺杂GeTe的2种构型

    Figure 4.  Two configurations of Se doped GeTe

    图 5  Se掺杂含Ge空位的GeTe体系的在(100)面上的ELF截面图(等高线间隔为0.12)

    Figure 5.  ELF contour plots on (100) plane for Se doped GeTe systems with intrinsic Ge vacancy (interval is 0.12)

    图 6  菱方相和面心立方相总态密度

    Figure 6.  Total density of states for rhombohedral phase and fcc

    图 7  菱方相Ge32Te31Se1和面心立方相Ge32Te31Se1 Ge原子、Te原子和Se原子的分波态密度

    Figure 7.  Partial density of states for Ge atom, Te atom and Se atom in rhombohedral Ge32Te31Se1 and fcc Ge32Te31Se1

    表  1  计算得到的单胞晶格数据

    Table  1.   Calculated crystal lattice datas of single cell

    结构 a0/nm α/(°) V/nm3 Eg/eV
    菱方相GeTe 0.608 6 88.14 0.225 05 0.62
    菱方相Ge32Te31Se1 0.608 3 87.94 0.224 62 0.58
    菱方相Ge31Te31Se1 0.605 8 87.77 0.221 88 0.58
    菱方相Ge31Te32 0.606 2 87.82 0.222 34 0.59
    菱方相Ge31Se1Te32 0.608 4 88.12 0.224 86
    面心立方相GeTe 0.601 9 90 0.218 08 0.38
    面心立方相Ge32Te31Se1 0.600 3 90 0.216 34 0.40
    面心立方相Ge31Te31Se1 0.602 4 90 0.218 52 0.52
    面心立方相Ge31Te32 0.599 4 90 0.215 37 0.31
    面心立方相Ge31Se1Te32 0.601 0 90 0.217 04
      注:晶格常数a0、晶胞角度α、惯用胞体积V以及带隙Eg
    下载: 导出CSV

    表  2  Se掺杂完美GeTe不同取代位置的形成能

    Table  2.   Formation energy of Se doping at different substitution positions in ideal GeTe eV

    eV
    Se掺杂 菱方相 面心立方相
    富Ge 富Te 富Ge 富Te
    取代Ge 1.05 0.88 0.67 0.50
    取代Te -0.41 -0.24 -0.54 -0.37
    下载: 导出CSV
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出版历程
  • 收稿日期:  2017-05-18
  • 录用日期:  2017-06-12
  • 刊出日期:  2018-05-20

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