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

doi:10.15541/jim20140439

Abstract

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

CLC Number:

O471

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.

Figures/Tables 10

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

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

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

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

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

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

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

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

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

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

References 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.