碳锗掺杂对硅纳米管电子结构和光电性质的影响

doi:10.15541/jim20140439

无机材料学报 ›› 2015, Vol. 30 ›› Issue (3): 233-239.DOI: 10.15541/jim20140439 CSTR: 32189.14.10.15541/jim20140439

碳锗掺杂对硅纳米管电子结构和光电性质的影响

余志强^{1, 2}, 张昌华¹, 李时东¹, 廖红华¹

(1. 湖北民族学院电气工程系, 恩施 445000; 2. 华中科技大学光学与电子信息学院, 武汉 430074)

收稿日期:2014-08-28 修回日期:2014-11-02 出版日期:2015-03-20 网络出版日期:2015-03-06
作者简介:余志强(1984–), 男, 讲师. E-mail: zhiqiangyu@hust.edu.cn
基金资助:
国家自然科学基金(61262078, 61463014);湖北省教育厅中青年创新团队项目(T201214);湖北省自然科学基金(2014CFB610)

Electronic Structures and Optoelectronic Properties of
C/Ge-doped Silicon Nanotubes

YU Zhi-Qiang^{1, 2}, ZHANG Chang-Hua¹, LI Shi-Dong¹, LIAO Hong-Hua¹

(1. Department of Electrical Engineering, Hubei University for Nationalities, Enshi 445000, China; 2. School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China)

Received:2014-08-28 Revised:2014-11-02 Published:2015-03-20 Online:2015-03-06
About author:YU Zhi-Qiang. E-mail: zhiqiangyu@hust.edu.cn
Supported by:
National Natural Science Foundation of China (61262078, 61463014);Foundation for Innovation team of Hubei Province Education Department (T201214);Natural Science Foundation of Hubei Province (2014CFB610)

摘要/Abstract

摘要：

采用基于密度泛函理论的第一性原理计算, 研究了C/Ge掺杂对单壁扶手型硅纳米管电子结构和光电性质的影响。结果表明, 本征态和C/Ge掺杂的硅纳米管均属于直接带隙半导体, 其价带顶主要由Si-3p态电子构成, 而导带底则主要由Si-3p态电子决定。通过C掺杂, 可使硅纳米管的禁带宽度减小, 静态介电常数增大, 吸收光谱产生红移; 而通过Ge掺杂, 可使硅纳米管的禁带宽度增大, 静态介电常数减小, 吸收光谱产生蓝移。研究结果为硅纳米管在光电器件方面的应用提供了理论基础。

关键词: 第一性原理, 硅纳米管, 电子结构, 光电性质

Abstract:

The electronic structures and optoelectronic properties of C/Ge-doped single-walled armchair silicon nanotubes were determined by using first-principles calculations in the framework of density-functional theory. In particular, the calculated results indicate that both pure and C/Ge-doped silicon nanotubes display a direct band gap. The band gap is decreased firstly and then increased for the silicon nanotubes doped with C and Ge, respectively. Moreover, the upper of valence band is mainly contributed by the Si-3p states and the lower of conduction band is primarily occupied by the Si-3p states. The state dielectric constant is improved and the optical absorption shows a red-shifted for the C-doped silicon nanotubes, whereas the state dielectric constant is reduced and the optical absorption shows a blue-shifted for the Ge-doped silicon nanotubes. The results provide an useful theoretical guidance for the applications of single-walled armchair silicon nanotubes in optical detectors.

Key words: first-principles, silicon nanotubes, electronic structures, optoelectronic properties

中图分类号:

O471

余志强, 张昌华, 李时东, 廖红华. 碳锗掺杂对硅纳米管电子结构和光电性质的影响[J]. 无机材料学报, 2015, 30(3): 233-239.

YU Zhi-Qiang, ZHANG Chang-Hua, LI Shi-Dong, LIAO Hong-Hua. Electronic Structures and Optoelectronic Properties of
C/Ge-doped Silicon Nanotubes[J]. Journal of Inorganic Materials, 2015, 30(3): 233-239.

图/表 10

图1 单壁扶手型(6, 6)硅纳米管的径向截面图(a)和轴向截面图(b)

Fig.1 Radial section (a) and axial section (b) of (6, 6) single- walled armchair silicon nanotubes

表1 C/Ge掺杂单壁扶手型(6, 6)硅纳米管的晶胞参数

Table1 Lattice parameters of C/Ge-doped (6, 6) single- walled armchair silicon nanotubes

Model	(a=b)/nm	c/nm	D_Si-Si/nm	E_f/eV
Intrinsic	3.055	0.386	0.228	-
C-doped	2.948	0.376	0.226	-5.05
Ge-doped	3.099	0.388	0.231	-0.81

图2 本征单壁扶手型(6, 6)硅纳米管的能带结构图

Fig.2 Band structure of pure (6, 6) single-walled armchair silicon nanotubes

图3 本征单壁硅纳米管的总态密度图(a)和分态密度图(b)

Fig. 3 Total density of states (a) and part density of states (b) for pure single-walled armchair silicon nanotubes

图4 C掺杂图(a)和Ge掺杂图(b)掺杂硅纳米管的能带结构图

Fig. 4 Band structures of C-doped silicon nanotubes (a) and Ge-doped silicon nanotubes (b)

图5 C掺杂硅纳米管的总态密度图(a)和分态密度图(b, c)

Fig. 5 Total density of states (a), part density of states (b, c) for C-doped silicon nanotubes

图6 Ge掺杂硅纳米管的总态密度图(a)和分态密度图(b, c)

Fig. 6 Total density of states (a), part density of states (b, c) for Ge-doped silicon nanotubes

图7 硅纳米管的径向面电荷密度分布图

Fig. 7 Radial charge density distribution of silicon nanotubes pure (a), C-doped (b) and Ge-doped (c)

图8 C/Ge掺杂前后硅纳米管的复介电函数实部图(a)和虚部图(b)

Fig. 8 Real part (a) and imaginary part (b) of dielectric function for pure and C/Ge-doped silicon nanotubes

图9 C/Ge掺杂前后硅纳米管的吸收光谱图

Fig. 9 Absorption spectra of pure and C/Ge-doped silicon nanotubes

参考文献 29

[1]	IIJIMA S.Helical microtubules of graphitic carbon.Nature, 1991, 354(1): 56-58.
[2]	HAMADA N, SAWADA S, OSHIYAMA A.New one-dimensional conductors-graphitic microtubules,Phys. Rev. Lett., 1992, 68(10): 1579-1581.
[3]	ZHANG L H, JIA Y, WANG S S, et al.Carbon nanotube and CdSe nanobelt Schottky junction solar cells,Nano Lett., 2010, 10: 3583-3589.
[4]	MENON M, RICHTER E, ANDRIOTIS A N. Structure and stability of SiC nanotubes. Phys. Rev. B, 2004, 69(11): 115322-1-4.
[5]	ZHANG R Q, LEE H L, LI W K, et al.Investigation of possible structures of silicon nanotubes via density-functional tight-binding molecular dynamics simulations and ab Initio calculations. J. Phys. Chem. B, 2005, 109: 8605-8612.
[6]	ZHAO M W, ZHANG R Q, XIA Y Y, et al. Structural characterization of fully coordinated ultrathin silica nanotubes by first- principles calculations. Phys. Rev. B, 2006, 73(19): 195412- 1-5.
[7]	CHEN H L, RAY A K. Molecular hydrogen and oxygen interactions with armchair Si nanotubes. Eur. Phys. J. B, 2013, 86: 293-1-11.
[8]	HAHM J I, LIEBER C M.Direct ultrasensitive electrical detection of DNA and DNA sequence variations using nanowire nanosensors.Nano Lett., 2004, 4(1): 51-54.
[9]	NI M, LUO G F, LU J, et al. First-principles study of hydrogen- passivated single-crystalline silicon nanotubes: electronic and optical properties. Nanotechnology , 2007, 18: 505707-1-7.
[10]	LIU M X, HU T, WANG X W, et al.Functionalization of semi-terminated silica nanotubes.Journal of Wuhan University of Technology-Mater. Sci. Ed., 2013, 28(3): 425-428.
[11]	TAGHINEJAD M, TAGHINEJAD H, ABDOLAHAD M, et al.A nickel-gold bilayer catalyst engineering technique for self- assembled growth of highly ordered silicon nanotubes (SiNT).Nano Lett., 2013, 13(3): 889-897.
[12]	DURGUN E, TONGAY S, CIRACI S. Silicon and III-V compound nanotubes: structural and electronic properties. Phys. Rev. B, 2005, 72(7): 075420-1-10.
[13]	YANG X B, NI J. Electronic properties of single-walled silicon nanotubes compared to carbon nanotubes. Phys. Rev. B, 2005, 72(19): 195426-1-5.
[14]	FEDOROV D V, GRADHAND M, OSTANIN S, et al. Impact of electron-impurity scattering on the spin relaxation time in graphene: a first-principles study. Phys. Rev. Lett., 2013, 110(15): 156602-1-4.
[15]	BIAN R, ZHAO J X, FU H G.Silicon-doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity.J. Mol. Model., 2013, 19: 1667-1675.
[16]	WANAGURU P, RAY A K. An ab initio study of the interaction of a single Li atom with single-walled SiGe (6, 6) nanotubes and consequences of Jahn-Teller effect. J. Nanopart. Res., 2014, 16: 2318-1-17.
[17]	REN L R, GOU L, WARK M, et al. Self-integration of aligned cobalt nanoparticles into silica nanotubes. Appl. Phys. Lett., 2005, 87(21): 212503-1-3.
[18]	RENON M, ANDRIOTIS A N, FROUDAKIS G.Structure and stability of Ni-encapsulated Si nanotube.Nano Lett., 2002, 2(4): 301-304.
[19]	HEVER A, BERNSTEIN J, HOD O.Fluorination effects on the structural stability and electronic properties of sp3type silicon nanotubes.J. Phys. Chem. C, 2013, 117: 14684-14691.
[20]	YANG J E, JIN C B, KIM C J, et al.Band-gap modulation in single- crystalline Si1-xGex nanowires.Nano Lett., 2006, 6(12): 2679-2684.
[21]	ZHANG Z Y, GUO W.Strain-modulated half-metallic properties of carbon-doped silicon nanowires with single surface dangling bonds.J. Phys. Chem. C, 2012, 116: 893-900.
[22]	BAI X, WEI J Q, JIA Y, et al. The influence of gas absorption on the efficiency of carbon nanotube/Si solar cells. Appl. Phys. Lett., 2013, 102(14): 143105-1-4.
[23]	YU Z Q, XU Z M,WU X H. Electronic structure and optical properties of MgxZn1-xS bulk crystal using first-principles calculations. Chin. Phys. B, 2014, 23(10): 107102-1-6.
[24]	ZHANG C H, YU Z Q, LIAO H H.Electronic structure and photoelectric properties of Te-doped single-layer MoS2.Chin. J. Lumin., 2014, 35(7): 785-790.
[25]	PERDEW J P, BURKE K, ERNZERHOF M.Generalized gradient approximation made simple.Phys. Rev. Lett., 1996, 77(18): 3865-3868.
[26]	沈学础. 半导体光谱和光学性质. 北京: 科学出版社, 1992: 76-85.
[27]	YU Z Q. Electronic structure and photoelectric properties of OsSi2 epitaxially grown on a Si(111)substrate. Acta Phys.Sin., 2012, 61(21): 217102-1-8.
[28]	FAGAN S B, MOTA R, BAIERLE R J, et al.Stability investigation and thermal behavior of a hypothetical silicon nanotube.Journal of Molecular Structure, 2001, 539: 101-106.
[29]	PENN D R.Wave-number-dependent dielectric function of semiconductors.Phys. Rev., 1962, 128(5): 2093-2097.

碳锗掺杂对硅纳米管电子结构和光电性质的影响

Electronic Structures and Optoelectronic Properties of
C/Ge-doped Silicon Nanotubes

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碳锗掺杂对硅纳米管电子结构和光电性质的影响

Electronic Structures and Optoelectronic Properties ofC/Ge-doped Silicon Nanotubes

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Electronic Structures and Optoelectronic Properties of
C/Ge-doped Silicon Nanotubes