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ZnTe结构相变、电子结构和光学性质的研究

胡永金 吴云沛 刘国营 罗时军 何开华

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ZnTe结构相变、电子结构和光学性质的研究

胡永金, 吴云沛, 刘国营, 罗时军, 何开华

Structural phase transition, electronic structures and optical properties of ZnTe

Hu Yong-Jin, Wu Yun-Pei, Liu Guo-Ying, Luo Shi-Jun, He Kai-Hua
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  • 运用密度泛函理论体系下的投影缀加波方法, 对闪锌矿和朱砂相结构的ZnTe在高压下的状态方程和结构相变进行了研究, 并分析了相变前后的原胞体积、电子结构和光学性质. 结果表明: 闪锌矿结构转变为朱砂相结构的相变压力为8.6 GPa, 并没有出现类似材料高压导致的金属化现象, 而是表现出间接带隙半导体特性. 相变后, 朱砂相结构Zn和Te原子态密度分布均向低能级方向移动, 带隙变小; 轨道杂化增强, 更有利于Te 5p与Zn 3d间的电子跃迁, 介电常数虚部主峰明显增强, 但宏观介电常数不受压力的影响.
    The equations of state and phase transition of ZnTe in zinc blende (ZB) and cinnabar (CB) structures under high pressure are investigated by the projected augmented wave method in the scheme of density functional theory. The primitive cell volumes, electronic structures and optical properties are also predicted before and after phase transition. The variations of the calculated total energy with volume, for the structures of ZB and CB, yield the information about the static equation of state and phase stability. The results show that the ZB phase of ZnTe has lower energy, and is more stable than its CB phase. The pressure-induced transition occurs along the common tangent line connecting the tangential points on the two enthalpy-volume curves. The calculations show that the phase transition pressure is 8.6 GPa from the ZB structure to the CB structure. The value is also compatible with those of other available theoretical and experimental results. Just before the ZB phase is transferred to the CB phase at about 8.6 GPa, the volume is reduced by 13.0% relative to the former volume at the ambient pressure condition. The calculated critical volumes and volume compressibilities by using two methods agree well with other results in the literature. The lattice parameters and equations of state of the two structures are also obtained. Metallization case of other similar materials such as ZnS caused by high pressure does not occur here. The CB phase has the behavior of indirect band gap with 0.98 eV along the symmetry of GK. After phase transition, the distributions of density of states of Zn and Te atoms of the CB structure shift towards lower energy, especially in the conduction band bottom, and the band gap decreases. Energy level overlapping is more obvious in the CB structure, and orbital hybridizations still exist, that is the reason why it is the stable phase under high pressure condition. Stronger orbital hybridization helps the transitions between Te 5p and Zn 3d electrons. The main peak of imaginary part of dielectric constant is enhanced apparently with abnormal red shift, while other two peaks disappear at the same time. Macroscopic dielectric constant of ZB structure decreases as pressure increases. For CB structure, the macroscopic dielectric constant with 13.60 eV is not affected by pressure. The results provide a theoretical basis for the polarization research of ZnTe material in static electric field under high pressure.
      通信作者: 胡永金, yjhu@huat.edu.cn
    • 基金项目: 国家自然科学基金(批准号: 41474067)和湖北省教育厅科研基金(批准号: B20122301)资助的课题.
      Corresponding author: Hu Yong-Jin, yjhu@huat.edu.cn
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 41474067) and the Scientific Research Foundation of the Education Department of Hubei Province, China (Grant No. B20122301).
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    Soykan C, zdemir Kart S 2012 J. Alloys Compd. 529 148

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    Biering S, Schwerdtfeger P 2012 J. Chem. Phys. 137 034705

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    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

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    Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15

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    [22]

    McMahon M, Nelmes R J, Wright N G, Allan D R 1994 High-pressure Science and Technology Colorado Springs, USA, June 28-July 2, 1993 p633

    [23]

    Franco R, Mori-Snchez P, Recio J M 2003 Phys. Rev. B 68 195208

    [24]

    Li J H, Cui Y S, Zeng X H, Chen G B 2013 Acta Phys. Sin. 62 077102 (in Chinese) [李建华, 崔元顺, 曾祥华, 陈贵宾 2013 物理学报 62 077102]

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    Stampfl C 1999 Phys. Rev. B 59 5521

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    [27]

    Strssner K, Ves S, Kim C K, Cardona M 1987 Solid State Commun. 61 275

    [28]

    Huang K, Han R Q 1988 Solid-State Physics ( Beijing: Higher Education Press) p438 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (北京: 高等教育出版社) 第438页]

    [29]

    Shen X C 1992 The Spectrum and Optical Property of Semiconductor ( Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76页]

    [30]

    Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 物理学报 56 5990]

    [31]

    Khenata R, Bouhemadou A, Sahnoun M, Reshak Ali H, Baltache H, Rabah M 2006 Comput. Mater. Sci. 38 29

    [32]

    Kootstra F, de Boeij P L, Snijders J C 2000 Phys. Rev. B 62 7071

    [33]

    Bilal M, Shafiq M, Ahmad I, Khan I 2014 J. Semicond. 35 0720011

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    Hu Y J, He K H 2014 Chin. J. High Pressure Phys. 28 641 (in Chinese) [胡永金, 何开华 2014 高压物理学报 28 641]

  • [1]

    Mitchell D W, Das T P 1993 Phys. Rev. B 48 16449

    [2]

    Bozzini B, Baker M A, Cavallotti P L, Cerri E, Lenardi C 2000 Thin Solid Films 361 388

    [3]

    Ishizaki T, Ohtomo T, Fuwa A 2004 J. Phys. D: Appl. Phys. 37 255

    [4]

    Dubrovinsky L, Dubrovinskaia N, Prakapenka V B, Abakumov A M 2012 Nat. Commun. 3 1163

    [5]

    Tan J J, Ji G F, Chen X R, Gou Q Q 2010 Commun. Theor. Phys. 53 1160

    [6]

    Samara G A, Drickamer H G 1962 J. Phys. Chem. Solids 23 124

    [7]

    Camacho J, Loa I, Cantarero A, Syassen K 2002 J. Phys.: Condens. Matter 14 739

    [8]

    Nelmes R J, Mcmahon M I, Wright N G, Allan D R 1994 Phys. Rev. Lett. 73 1805

    [9]

    Lee G D, Ihm J 1996 Phys. Rev. B 53 7622

    [10]

    Soykan C, zdemir Kart S 2012 J. Alloys Compd. 529 148

    [11]

    Cui X Y, Hu T J, Yang J, Han Y H, Li Y, Liu C L, Wang Y, Liu B, Ren W B, Su N N, Liu H W, Gao C X 2011 Phys. Status Solidi C 8 1676

    [12]

    Biering S, Schwerdtfeger P 2012 J. Chem. Phys. 137 034705

    [13]

    Wang J R, Zhu J, Hao Y J, Ji G F, Xiang G, Zou Y C 2014 Acta Phys. Sin. 63 186401 (in Chinese) [王金荣, 朱俊, 郝彦军, 姬广富, 向钢, 邹洋春 2014 物理学报 63 186401]

    [14]

    Blch P E 1994 Phys. Rev. B 50 17953

    [15]

    Perdew J P 1983 Phys. Rev. Lett. 51 1884

    [16]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [17]

    Kresse G, Hafner J 1993 Phys. Rev. B 47 558

    [18]

    Kresse G, Hafner J 1994 Phys. Rev. B 49 14251

    [19]

    Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15

    [20]

    Jaffe J E, Hess A C 1993 Phys. Rev. B 48 7903

    [21]

    Madelung O 1982 Numerical Data and Functional Relationship in Science and Technology (Berlin: Springer-Verlag) pp34-36

    [22]

    McMahon M, Nelmes R J, Wright N G, Allan D R 1994 High-pressure Science and Technology Colorado Springs, USA, June 28-July 2, 1993 p633

    [23]

    Franco R, Mori-Snchez P, Recio J M 2003 Phys. Rev. B 68 195208

    [24]

    Li J H, Cui Y S, Zeng X H, Chen G B 2013 Acta Phys. Sin. 62 077102 (in Chinese) [李建华, 崔元顺, 曾祥华, 陈贵宾 2013 物理学报 62 077102]

    [25]

    Stampfl C 1999 Phys. Rev. B 59 5521

    [26]

    Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvg H, Svensson B G 2007 Phys. Rev. B 75 155104

    [27]

    Strssner K, Ves S, Kim C K, Cardona M 1987 Solid State Commun. 61 275

    [28]

    Huang K, Han R Q 1988 Solid-State Physics ( Beijing: Higher Education Press) p438 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 (北京: 高等教育出版社) 第438页]

    [29]

    Shen X C 1992 The Spectrum and Optical Property of Semiconductor ( Beijing: Science Press) p76 (in Chinese) [沈学础 1992 半导体光谱和光学性质 (北京: 科学出版社) 第76页]

    [30]

    Feng J, Xiao B, Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese) [冯晶, 肖冰, 陈敬超 2007 物理学报 56 5990]

    [31]

    Khenata R, Bouhemadou A, Sahnoun M, Reshak Ali H, Baltache H, Rabah M 2006 Comput. Mater. Sci. 38 29

    [32]

    Kootstra F, de Boeij P L, Snijders J C 2000 Phys. Rev. B 62 7071

    [33]

    Bilal M, Shafiq M, Ahmad I, Khan I 2014 J. Semicond. 35 0720011

    [34]

    Hu Y J, He K H 2014 Chin. J. High Pressure Phys. 28 641 (in Chinese) [胡永金, 何开华 2014 高压物理学报 28 641]

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出版历程
  • 收稿日期:  2015-03-11
  • 修回日期:  2015-08-05
  • 刊出日期:  2015-11-05

ZnTe结构相变、电子结构和光学性质的研究

  • 1. 湖北汽车工业学院理学院, 十堰 442002;
  • 2. 中国地质大学数学与物理学院, 武汉 430074
  • 通信作者: 胡永金, yjhu@huat.edu.cn
    基金项目: 国家自然科学基金(批准号: 41474067)和湖北省教育厅科研基金(批准号: B20122301)资助的课题.

摘要: 运用密度泛函理论体系下的投影缀加波方法, 对闪锌矿和朱砂相结构的ZnTe在高压下的状态方程和结构相变进行了研究, 并分析了相变前后的原胞体积、电子结构和光学性质. 结果表明: 闪锌矿结构转变为朱砂相结构的相变压力为8.6 GPa, 并没有出现类似材料高压导致的金属化现象, 而是表现出间接带隙半导体特性. 相变后, 朱砂相结构Zn和Te原子态密度分布均向低能级方向移动, 带隙变小; 轨道杂化增强, 更有利于Te 5p与Zn 3d间的电子跃迁, 介电常数虚部主峰明显增强, 但宏观介电常数不受压力的影响.

English Abstract

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