高压下闪锌矿InN光电性质的密度泛函研究

王希成; 郭建云; 郑广; 何开华; 陈琦丽; 王清波; 陈敬中

doi:10.11858/gywlxb.2012.06.009

高压下闪锌矿InN光电性质的密度泛函研究

doi: 10.11858/gywlxb.2012.06.009

王希成^1,3,
郭建云^1,3,4,
郑广^1,2,3, ,,
何开华^1,3,
陈琦丽^1,3,
王清波^1,3,
陈敬中⁴

1.
中国地质大学（武汉）数学与物理学院，湖北武汉 430074；
2.
江汉大学物理与信息工程学院，湖北武汉 430056；
3.
中国地质大学（武汉）材料模拟与计算物理研究所，湖北武汉 430074；
4.
中国地质大学（武汉）材化学院，湖北武汉 430074

详细信息

通讯作者:
郑广 E-mail:gzheng25@yahoo.com

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出版历程
- 收稿日期: 2011-06-26
- 修回日期: 2011-10-03
- 发布日期: 2012-12-15

Density Functional Theory Studies of the Electronic and Optical Properties of Zinc Blende InN under High Pressure

1.
School of Mathematics and Physics, China University of Geosciences, Wuhan 430074, China;
2.
School of Physics and Information Engineering, Jianghan University, Wuhan 430056, China;
3.
Institute of Molecular Modeling and Computational Physics, China University of Geosciences, Wuhan 430074, China;
4.
Faculty of Material Science and Chemical Engineering, China University of Geosciences, Wuhan 430074, China

摘要

摘要: 采用密度泛函理论，计算了闪锌矿型InN在压力下的结构、力学性质和光学性质，结果显示，随着压强的增大晶格常数减小。给出了零压下C11、C12、B、Cs、C44的值及至70 GPa压力下弹性常数随压强的变化关系。结果表明，C11、C12、B随压强增大而增大，Cs、C44随压强增大而减小，计算结果与现有实验和理论结果符合较好。在价带区，InN的分态密度（PDOS）有两个带，且在费米面附近密度很小，显示其倾向于形成稳定结构并且导电性较差。对闪锌矿型InN在高压下的光学性质研究发现，导带电子向高能方向偏移，而价带电子向低能方向偏移，结果导致能带间隙增大，光吸收谱在压力的作用发生了蓝移。研究结果对认识高压下闪锌矿型InN的结构、电学及光学性质具有重要意义。
- 闪锌矿InN /
- 光电性质 /
- 密度泛函理论 /
- 高压
Abstract: First-principles density functional studies of the properties of zinc blende InN are presented. We have employed density functional theory, as implemented in the CASTEP code, to investigate the electronic, elastic and optical properties of the material zinc blende InN under hydrostatic pressure range up to 70 GPa. The optimized geometrical lattice constant of InN in the ground state obtained by using generalized gradient approximation is in good agreement with existing results and the lattice constants with pressure increasing. The calculated partial densities of states (PDOS) of the material have two regions in the valence band of InN. It is shown that the PDOS is quite low in the vicinity of the Fermi level, implying that it tends to form stable structure but has a poor conductivity. The elastic tensor components have linear scaling with pressure, C11, C12 and B have a positive scaling with pressure. Whereas C44 and Cs have a negative scaling. The absorption spectra move towards the shorter wavelength direction. The shape of the spectra has almost no change when pressure increases. The results presented in this workare helpful for re-evaluating much of the pressure dependence of the properties for the material InN.
- zinc blende InN /
- electronic and optical properties /
- density functional theory /
- high pressure

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参考文献(32)

Morkoc H. Nitride Semiconductors and Devices [M]. New York: Springer, 1999.

Morkoc H, Mohammad S N. High-luminosity blue and blue-green gallium nitride light-emitting diodes [J]. Science, 1995, 267(5194): 51-55.

Sobolev V V, Zlobina M A. Optical spectra and electronic structure of indium nitride [J]. Semiconductors, 1990, 33(4): 385-390.

Carrier P, Wei S H. Theoretical study of the band-gap anomaly of InN [J]. J App Phys, 2005, 97(3): 033707-033711.

Inushima T, Shiraishi T, Davydov V Y. Phonon structure of InN grown by atomic layer epitaxy [J]. Solid State Commun, 1999, 110(9): 491-495.

Pugh S K, Dugdale D J, Brand S, et al. Electronic structure calculations on nitride semiconductors [J]. Semicondoc Sci Technol, 1999, 14(1): 23-28.

Bouarissa N. Electronic structure and lattice properties of zinc-blende InN under high pressure [J]. Eur Phys J B, 2002, 26(2): 153-158.

Tansley T L, Egan R J, Horrigan E C. Properties of sputtered nitride semiconductors [J]. Thin Solid Films, 1988, 164: 441-448.

Walukiewicz W, Li S X, Wu J, et al. Optical properties and electronic structure of InN and In-rich group Ⅲ-nitride alloys [J]. J Cryst Growth, 2004, 269(1): 119-127.

Wu J, Walukiewicz W, Yu K M, et al. Unusual properties of fundamental band gap of InN [J]. Appl Phys Lett, 2002, 80(21): 3967-3969.

Ceperley D M, Alder B J. Ground state of the electron gas by a stochastic method [J]. Phys Rev Lett, 1980, 45(7): 566-569.

Saib S, Bouarissa N. Ab initio lattice dynamics and piezoelectric properties of MgS and MgSe alkaline earth chalcogenides [J]. Eur Phys J B, 2010, 73(2), 185-193.

Kanoun M B, Merad A E, Merad G, et al. Prediction study of elastic properties under pressure effect for zincblende BN, AlN, GaN and InN [J]. Solid-State Electronics, 2004, 48(9): 1601-1606.

Gorczyca I, Dmowski L, Plesiewicz J, et al. Band structure and effective mass of InN under pressure [J]. Phys Status Solidi B, 2008, 245: 887-889.

Li S X, Wu J, Haller E E, et al. Hydrostatic pressure dependence of the fundamental bandgap of InN and In-rich group Ⅲ nitride alloys [J]. Appl Phys Lett, 2003, 83(24): 4963-4966.

Payne M C, Teter M P, Allan D C, et al. Iterative minimization techniques for ab initio total energy calculations C molecular dynamics and conjugate gradients [J]. Rev Mod Phys, 1992, 64(4): 1045-1097.

Segall M D, Lindan Philip J D, Probert M J, et al. First-principles simulation: Ideas, illustrations and the CASTEP code [J]. J Phys: Condens Matter, 2002, 14(11): 2717-2744.

Clark S J, Segall M D, Pickard C J, et al. First principles methods using CASTEP [J]. Zeitschrift fuer Kristallographie, 2005, 220: 567-571.

Zheng G, Clark S J, Brand S, et al. First-principles studies of the structural and electronic properties of the polymer poly-phenylene vinylene [J]. J Phys: Condens Matter, 2004, 16(47): 8609-8620.

Zheng G, Clark S J, Tulip P, et al. Ab-initio dynamical study of poly-para-phenylene vinylene [J]. J Chem Phys, 2005, 123(2): 024904-024911.

Zheng G, Clark S J, Brand S, et al. Lattics dynamics of polymer polyaniline and poly(p-pyridyl-vinyline): First-principles determination [J]. Phys Rev B, 2006, 74(16): 165210-165217.

He K H, Zheng G, Kirtman B, et al. First principles study on the electronic structure and effect of vanadium doping of BN nanowires [J]. Solid State Commun, 2010, 150(15-16): 701-705.

Chen Q L, Tang C Q, Zheng G. First-principles study of TiO2 anatase(101) surfaces doped with N [J]. Physica B, 2009, 404(8-11): 1074-1077.

Vanderbilt D. Soft self-consistent pseudopotentials in generalized eigenvalue formalism [J]. Phys Rev B, 1990, 41(11): 7892-7895.

Perdew P J, Wang Y. Pair-distribution function and coupling-constant average for the spin-polarized electron gas [J]. Phys Rev B, 1992, 46(20): 12947-12954.

Feynman R P. Forces in molecules [J]. Phys Rev, 1939, 56: 340-343.

Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations [J]. Phys Rev B, 1976, 13(12): 5188-5192.

Kim K, Lambrecht W R L, Seagall B. Elastic constants and related properties of tetrahedrally bonded BN, AlN, GaN, and InN [J]. Phys Rev B, 1996, 53(24): 16310-16326.

Zhang S, Chen N X. Lattice inversion for interionic pair potentials [J]. J Chem Phys, 2003, 118(9): 3974-3982.

Sherwin M, Drummond T J. Gallium nitride (GaN) elastic moduli [J]. J Appl Phys, 1991, 69(9): 8423-8427.

Yip S, Li J, Tang M, et al. Mechanistic aspects and atomic-level consequences of elastic instabilities in homogeneous crystals [J]. Mater Sci Eng A, 2001, 317: 236-240.

Sin'ko G V, Smirnov N A. Ab initio calculations of elastic constants and thermodynamic properties of bcc, fcc, and hcp Al crystals under pressure [J]. J Phys: Condens Matter, 2002, 14(29): 6989-7005.

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