Superlattices and Microstructures xxx (2017) 1e6

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Superlattices and Microstructures

journal homepage: www.elsevier.com/locate/superlattices

The electronic properties of chiral silicon nanotubes

Ting Wang a, Junzhe Lu a, b, Hengjiang Zhu a, b, *, Jing Liu a, Xiang Lin a,
Yanan Liu a, Yuchao Tang a
a
College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, PR China
b
Key Laboratory of Mineral Luminescence Materials and Microstructures of Xinjiang Uygur Autonomous Region, Urumqi, 830054, PR
China

a r t i c l e i n f o a b s t r a c t

Article history: This paper investigated the geometric structural and electronic properties of infinite chiral
Received 30 March 2017 single- and doubel-walled silicon nanotubes (SWSiNTs and DWSiNTs) using density
Received in revised form 13 May 2017 functional theory (DFT). With the periodic boundary conditions (PBC), the structures of
Accepted 14 May 2017
infinite chiral silicon nanotubes (SiNTs) were obtained and their electronic properties were
Available online xxx
discussed in detail. The stability of the chiral SWSiNTs was enhanced with the increase of
the diameter. For the chiral DWSiNTs, with the increase of the wall spacing, the stability of
Keywords:
chiral DWSiNTs (n,n/2)@(2n,n) was gradually enhanced but the chiral DWSiNTs (2n,n)
Chiral silicon nanotubes
Geometric structure optimization
@(3n,3n/2) was reduced; and with the increase of the diameter, the stability of chiral
Electronic properties DWSiNTs was gradually enhanced. And the chiral SWSiNTs (n,m) showed semiconductor
properties when the chiral indexs were not multiple of 3; otherwise, they exhibited metal
characteristics. The electronic properties of SWSiNTs (4,2) and (6,3) were abnormal due to
the curvature effect. For chiral DWSiNTs, the orderliness of band gaps was the same as
SWSiNTs. In other words, when the chiral indexs for two tubes were both multiple of 3,
they show metal characteristics. When the chiral indexs of just one tube were not multiple
of 3, they exhibited semiconductors properties, except for (4,2)@(8,4) which showed metal
characteristics due to the curvature effect.
© 2017 Elsevier Ltd. All rights reserved.

1. Introduction

With the discovery of carbon nanotubes (CNTs) [1] and the synthesis of the very uniform single-walled carbon nanotubes
(SWCNTs) [2,3], more and more scientists are devoted to the field of nano materials. Although silicon and carbon elements
belong to the same group in the periodic table, the silicon atom is larger than the carbon atom. One of the distinctive features
of the silicon atom is that it can generate various stages of the sp2 or sp3 hybrid formation, such as silicon clusters [4], silicon
nanoparticles [5], silicon nanowires [6e9] as well as SiNTs [10,11]. SiNTs have a wide range of applications in the field of nano
electronic devices such as transistors, sensors, field emitting devices, nano magnetic devices and optoelectronic devices. Sha J.
et al. [12] have reported that SiNTs with diameters ranging from 50 nm to 100 nm were prepared by chemical vapor
deposition (CVD) as template, which provided the material basis for the further study of the properties and applications of
SiNTs.

* Corresponding author. College of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, PR China.
E-mail address: zhj@xjnu.edu.cn (H. Zhu).

http://dx.doi.org/10.1016/j.spmi.2017.05.034
0749-6036/© 2017 Elsevier Ltd. All rights reserved.

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2 T. Wang et al. / Superlattices and Microstructures xxx (2017) 1e6

In recent years, a number of experimental researchers have tried to develop the synthesis of SiNTs through a lot of
methods such as template combined process [12,13], template combined molecular beam epitaxy process [14], electro-
chemical deposition process [15], hydrothermal process [16,17], dc-arc plasma process [18,19], other CVD process [20], dual RF
plasma process [21] as well as removable template [22e24]. Although great progresses have been made in experimental
researches, the theoretical research is still in the weak link, mainly focusing on the effect of doping other elements on the
structure of SiNTs. Many theoretical researchers have tried to develop the SiNTs by the first-principles method or the mo-
lecular dynamics method. For instance, Zhang et al. [25] investigated the possible structures of zigzag SWSiNTs; Zhao et al.
[26] discussed several structures of zigzag DWSiNTs; M. Taghinejad et al. [27] studied the evolution of SiNTs; Chen et al. [28]
researched the existence and stability of the armchair DWSiNTs; Zhu [29] et al. reported the coronal multi-walled SiNTs; Liu
[30] et al. considered the electronic properties of armchair SWSiNTs and DWSiNTs; and Lin [31] et al. probed the electronic
properties of zigzag SWSiNTs and DWSiNTs. However, there has not yet been any researched been reported on chiral SiNTs.
Therefore, it is necessary to explore the chiral SiNTs. In this paper, we explore the geometric structural and electronic
properties of chiral SWSiNTs and DWSiNTs via the first-principles method based on DFT, which can help to predict the
properties of chiral SiNTs.

2. Methods

In this paper, the exchange-correlation potential energy function is expressed by un-restricted B3LYP [32,33]. In particular,
the 3e21 g [34,35] basis sets were chosen since it has been used to describe the geometric structure features and electronic
properties of chiral CNTs [36] and is more accurate than the LANL2DZ basis sets which has been used to describe the geo-
metric structure features and electronic properties of armchair SiNTs [30] and zigzag SiNTs [31]. Although 6e31 g basis sets
are more accurate than 3e21 g basis sets, the calculated silicon bond length is 0.2389 nm and 0.2395 nm respectively, but they
are coincide with the experimental results (0.2246 nm) within the error range [37]. In order to improve efficiency, we chosen
3e21 g basis group.
Firstly, using imposing periodic boundary conditions (PBC) [38] and choosing B3LYP function with 3e21G basis set, the
repeated units to obtain the infinite chiral SiNTs and optimize it. Secondly, the energy band structures are described based on
the 240 k-points and 10 energy levels which are selected up and down around the Fermi level. Finally, the densities of states
(DOS) are calculated by wave functions of output coefficient matrix and their discrete peaks are broadened with a parameter
of 0.3eV by using Gaussian functions.
All of the above calculations are carried out with Gaussian 03 program package [39].

3. Results and discussion

In this paper, we explored the infinite chiral SWSiNTs (n,n/2) (n ¼ 4,6,8,10,12,14,16,18,20) and infinite chiral DWSiNTs (n,n/
2)@(2n,n) (n ¼ 4,6,8,10) and (2n,n)@(3n,3n/2) (n ¼ 4,6).

3.1. Structural stability

Fig. 1 shows the optimized geometric structures of SiNTs. To analyze the stabilities of these optimized geometric structures
of SiNTs, we calculated the average binding energy (Eb). The average binding energy is defined as the energy gained during
assembling tubular clusters from isolated silicon atoms. It can be calculated by

(a) (b)

Fig. 1. (a) The optimized geometric structures of the infinite SWSiNT (8,4) and (b) DWSiNT (8, 4)@(16, 8).

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 T. Wang et al. / Superlattices and Microstructures xxx (2017) 1e6 3

kEðSiÞ  EðSiNTsÞ
Eb ðkÞ ¼ (1)
k

where k is the total number of silicon atoms, E(Si) is the ground state energy of silicon atoms and E(SiNTs) is the total ground
state energy of SiNTs.
Fig. 2 shows the Eb values in infinite chiral SWSiNTs and DWSiNTs. With the increase of the diameter of SWSiNTs, Eb
gradually increases, indicating the enhancement of the bond. For example, the diameter of (18, 9) SWSiNTs is greater than that
of (10,5) SWSiNTs, and their Eb are 4.4465eV/atom and 4.4166eV/atom, respectively. When the values of chiral indexs n for
DWSiNTs (n,n/2)@(2n,n) and (2n,n)@(3n,3n/2) are chosen to be the same, their wall spacing is identical. (shown in Table 1).
Fig. 2(b) shows that with the diameter increasing the Eb of chiral DWSiNTs gradually enhances; and with the wall spacing
increasing, the Eb of chiral DWSiNTs (n,n/2)@(2n,n) gradually enhances while the chiral DWSiNTs (2n,n)@(3n,3n/2) reduces.
For example, when the wall spacing of (6,3)@(12,6) and (12,6)@(18,9) DWSiNTs are identical, the diameter and Eb of (12,6)
@(18,9) are greater than those of (6,3)@(12,6) DWSiNTs. The results indicate that for chiral SWSiNTs, the stability enhances
further with the increase of the diameter. For the chiral DWSiNTs, with the diameter increasing the stability gradually en-
hances. And with the increase of the wall spacing, the stability of chiral DWSiNTs (n,n/2)@(2n,n) gradually enhances but the
chiral DWSiNTs (2n,n)@(3n,3n/2) reduces. It was obvious that SiNTs with greater diameter are easily synthesized during
manufacture.

3.2. Electronic properties

In order to investigate the electronic properties of infinite chiral SiNTs, we explore the energy gap (Eg) which is defined as
the energy difference between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital
(HOMO). The Eg and EF are respectively defined as:

Eg ¼ ELUMO  EHOMO (2)

ðELMO þ EHOMO Þ
EF ¼ (3)
2

where Eg is the energy gap, EF is the Fermi energy, EHOMO is the energy of the HOMO, and ELUMO is the energy of the LUMO.
To research the electronic structures of infinite chiral SiNTs, we calculated the energies on the highest occupied crystalline
orbital (HOCO) and lowest unoccupied crystalline orbital (LUCO) energy. The indirect and minimum direct gaps are all listed
in Table 1.
Table 1 and Fig. 3 show that when the chiral indexs of SWSiNTs (n, n/2) are all multiples of 3, the band gaps are abnormally
small less than 0.1 eV. The SWSiNTs show metal characteristic. When the chiral indexs are not multiple of 3, the band gaps
decreases with the increasing of the diameter and their band gaps are more than 0.3eV, therefore the SWSiNTs exhibit
semiconductors properties. Especially, due to the curvature effect [40], infinite chiral SWSiNTs (6,3) and (4,2) do not abide by
the above orderliness. For the DWSiNTs, orderliness of band gaps is the same as that of SWSiNTs. That is when the chiral
indexs for two tubes are all multiple of 3, they show metal characteristic. It means that when the chiral indexs of just one tube
are not multiple of 3, they exhibit semiconductors properties, except (4,2)@(8,4) which shows metal characteristic due to the

(a) (b)
Fig. 2. (a) Binding energies of infinite chiral SWSiNTs (n,n/2) (n ¼ 4,6,8,10,12,14,16,18,20), (b) DWSiNTs (n,n/2)@(2n,n) (n ¼ 4,6,8,10) as well as (2n,n)@(3n,3n/2)
(n ¼ 4,6).

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Table 1
The electronic structures for infinite length chiral SiNTs.

SiNTs Diameter (Å) Wall spacing (Å) HOCO (eV) LUCO (eV) Indirect Gap (eV) Min direct Gap (eV)
(4,2) 6.78 e 4.656490 5.026578 0.370087 0.018288
(6,3) 9.99 e 5.279527 4.314491 0.965036 0.990261
(8,4) 13.28 e 4.865123 4.150871 0.714252 0.714435
(10,5) 16.57 e 4.834496 4.227518 0.606978 0.607036
(12,6) 19.78 e 4.588403 4.531546 0.056857 0.056857
(14,7) 23.13 e 4.800724 4.358986 0.441739 0.441749
(16,8) 26.42 e 4.788657 4.393155 0.395502 0.395502
(18,9) 29.57 e 4.617873 4.587363 0.030511 0.030511
(20,10) 33.03 e 4.771594 4.451933 0.319661 0.319661
(4,2)@(8,4) 6.78@13.28 6.5 4.354536 4.517461 0.162924 0.126031
(8,4)@(12, 6) 13.28@19.78 6.5 4.698205 4.519664 0.178541 0.234889
(6,3)@(12,6) 9.99@19.78 9.79 4.445376 4.547704 0.102329 0.010570
(12,6)@(18,9) 19.78@29.57 9.79 4.538031 4.508681 0.029350 0.037172
(8,4)@(16,8) 13.28@26.42 13.14 4.677542 4.392991 0.284551 0.286238
(10,5)@(20,10) 16.57@33.03 16.46 4.686462 4.451853 0.234609 0.235454

Fig. 3. Energy band structures of infinite chiral SWSiNTs (n,n/2) (n ¼ 4,6,8,10,12,14,16,18,20). DWSiNTs: (n,n/2)@(2n,n) (n ¼ 4,6,8,10) and (2n,n)@(3n,3n/2)
(n ¼ 4,6).

curvature effect. For instance, the DWSiNTs (6,3)@(12,6) exhibits metal characteristic; (8,4)@(12,6) and (8,4)@(16,8) show
semiconductors properties.
As is seen in Fig. 3, the SiNTs with band gap at Х-point exhibits semiconductors properties. The SiNTs whose valence band
and conduction band overlap at Fermi or pass through Fermi level without overlapping show conductor properties.
In order to further analyze the electronic properties of SiNTs, we plotted the DOS plots of SWSiNTs (8,4), (12,6), (18,9) and
DWSiNTs (6,3)@(12,6). The graphs are shown in Fig. 4.
As in Fig. 4(a), the total DOS of SWSiNTs (4,8) near EF is very low. SiNTs (8,4) exhibits semiconductors properties. Whereas
for Fig. 4(b) (c) (d), SiNTs (12,6), (18,9) and (6,3)@(12,6) show conductor. For all SiNTs, near EF or on the right side of EF energy,
the total DOS is mainly contributed by the p orbitals. It represents that in high energy region, the Si atom tends to utilize all its
three p orbitals and one s orbital, therefore resulting in the sp3 hybridization. While on the left side of Fermi energy,
approximately from 15eV to 10eV, the p orbitals are very low. In addition, in the low energy region, approximately from
-5eV to 10eV, a considerable mixing of s and p orbitals occurs, the Si atom tends to utilize 1 s orbital and two p orbitals,
therefore resulting in the sp2 hybridization. Hence, the DOS plots not only show the electronic structures of the SiNTs in detail,
but also consistent with the energy band structure discussed above.

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(a) (b)

(c) (d)
Fig. 4. (a,b,c,d) The total DOS and partial DOS of chiral SWSiNT (6,3), (12,6), (18,9) and DWSiNT (6,3) @ (12,6) respectively. The Fermi level is set at zero.

4. Conclusions

In summary, the geometric structural optimization and electronic properties of chiral SiNTs were investigated using DFT.
Similar to the armchair SiNTs [30] and the zigzag SiNTs [31], for the chiral SWSiNTs, the stability is gradually enhanced with
the increase of the diameter. For the chiral DWSiNTs, with the diameter increasing, the stability is gradually enhanced. And
with the increase of the wall spacing, the stability of chiral DWSiNTs (n,n/2)@(2n,n) is gradually enhanced while that of chiral
DWSiNTs (2n,n)@(3n,3n/2) reduces. Besides, the energy gaps are caused by the chiral indexs and the curvature of tube wall,
which is different from the armchair SiNTs [30] and the zigzag SiNTs [31] but similar to the chiral CNTs [34]. For the armchair
SiNTs [30] and the zigzag SiNTs [31], that all of the SiNTs reported have a narrow band gap. However, for the chiral SWSiNTs
(n,m), they show semiconductor properties when the chiral indexs are not multiple of 3. Otherwise, they exhibit metal
characteristic. In particular, the electronic properties of SWSiNTs (4,2) and (6,3) are abnormal due to the curvature effect; For
chiral DWSiNTs, the orderliness of band gaps is the same as that of SWSiNTs. The conclusion is only for the chiral SiNTs we
have investigated. The significance of this work is to better understand the electronic properties of chiral SWSiNTs and
DWSiNTs.

Acknowledgements

The authors acknowledge the financial supported by the National Natural Science Foundation of China (Grant No.
11464044) and the “Mineral Luminescence Materials and their microstructures of Xinjiang” Key Laboratory at University of
Education Department of Xinjiang Uygur Autonomous Region of China (Grant No. KWFG1506).

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