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Mechanical and electronic properties of graphene nanomesh

heterojunctions

Article in Computational Materials Science · October 2018

DOI: 10.1016/j.commatsci.2018.06.026

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 Computational Materials Science 153 (2018) 64–72

Contents lists available at ScienceDirect

Computational Materials Science

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

Mechanical and electronic properties of graphene nanomesh heterojunctions T

a a b a,⁎
Ji Zhang , Weixiang Zhang , Tarek Ragab , Cemal Basaran
a
University at Buffalo, SUNY, Buffalo, NY 14260, United States
b
Arkansas State University, State University, AR 72467, United States

A R T I C LE I N FO A B S T R A C T

Keywords: It is well known that introducing periodic holes into graphene can be used to obtain semiconducting graphene
Heterojunction nanomeshes (GNM). Using Molecular Dynamics (MD) simulations as well as semi-empirical Extended Hückel
Graphene Nano Ribbon (EH) method, the mechanical and electronic properties of GNM heterojunction are studied. In this study the
Graphene Nanomesh mechanical and electronic properties of graphene nanoribbons with different hole sizes and different hole shapes
GNR Mechanics
(circular, square and equilateral triangle) were studied. Midgap states were observed near the Fermi level, which
Band structure
are also affected by the geometries of the holes. Dependence of the properties on the density (ρ) was also
Midgap States
GNM investigated for each geometry. It has been found that GNM is significantly brittle compared to pristine graphene
nanoribbons. It is observed that the relationship between the hole shape and size and the band gap is different
for armchair and zigzag chirality.

1. Introduction nano hole patterns on its energy dispersion relations.

Graphene heterojunctions, where metallic and semiconducting re-
Graphene is single layer of carbon atoms that arranged in a hex- gions are connected [41–44], is an essential component for nanoelec-
agonal honeycomb lattice. It is a material that has a great potential to tronics. The metallic regions can be obtained by fabricating GNR with
revolutionize electronics due to its excellent mechanical properties with specific widths such that there is no energy bandgap [19] or using an
high failure strength that is in the order of 100 GPa [1,2] and high graphene sheet. The semiconducting regions can be obtained by in-
flexibility [3,4]. Also it has extraordinary thermal properties (about troducing nano holes [27]. It has been proven that the band gap can be
(4.84 ± 0.44) × 103 to (5.30 ± 0.48) × 103 W/mK) [5–7] and ex- tuned by the hole dimensions and the geometry of the hole [26,29,45].
tremely high electron mobility (about 200,000 cm2/Vs) [8]. Recent However, introducing these periodic holes may largely degrade the
development of highly flexible electronics [9] and the ever growing material strength and ductility. Under high electrical current density,
requirement on the current density capacity of materials make gra- there will be electron migration forces acting on the lattice which is
phene a good candidate to replace traditional metallic and semi- generated by the electron scattering with phonons, impurity and edges
conductor materials, especially in power electronic devices where very [46,47]. Under high electrical current density, current crowding around
high electrical current is essential [10]. these nano holes will lead to an increased electron wind forces [48]
A graphene sheet intrinsically has no energy bandgap [11] thus leading to disintegration of the graphene nanoribbons [49]. In order to
introducing a band gap into this material is essential in semiconductor better understand the influence of periodic nano holes on the current
applications [12–15]. The methods of introducing an energy band gap capacity of graphene, it is necessary to study the fracture strength of
include cutting graphene sheets into graphene nanoribbons (GNR) GNM under uniaxial tensile loading [12,49–54].
[16–19], application of either a tensile or shear strain on the lattice Previous studies [55,56] on mechanical behavior of GNM only fo-
[17,20–25], processing graphene sheet into graphene nanomesh (GNM) cused on the response or mechanical properties of one unit lattice
by introducing periodic nano holes [26–33], hydrogenating graphene where the interaction of the metallic and semiconducting regions in the
with a certain pattern [34,35], and growth of graphene on various heterojunctions are ignored. Hu, Wyant [55] studied the mechanical
substrates [3,4]. Using the above method realized the application of behavior and fracture of graphene nanomesh with circular pores, in
graphene as semiconductor, but they may alter the properties and be- which the simulation was performed to hexagonal lattice. Comparison
havior of graphene [36–40]. The purpose of this study is to verify the has been made between the results of Hu, Wyant [55] and this study
viability of the graphene nanomesh in high current density power and they are discusses further in the next section.
electronics applications, thus it is important to understand the effect the Although some study has been done, the simulation directly

⁎
Corresponding author.
E-mail address: cjb@buffalo.edu (C. Basaran).

https://doi.org/10.1016/j.commatsci.2018.06.026
Received 11 April 2018; Received in revised form 12 June 2018; Accepted 18 June 2018
0927-0256/ © 2018 Published by Elsevier B.V.
J. Zhang et al. Computational Materials Science 153 (2018) 64–72

performed to the graphene heterojunctions is still necessary. In gra-

phene heterojunctions, the metallic regions and semiconducting regions
act together thus only studying the mechanical behavior of a unit lattice
is not sufficient when assessing the viability of GNM heterojunctions. In
this study, the mechanical properties of GNM heterojunctions with
circular, square, and equilateral triangular holes under uniaxial tension
are studied using Molecular Dynamics (MD) simulations because of the
good performance and low computational cost [1,2,12,49,54,57–64].
Moreover, for every hole geometry studied mechanically, the energy
dispersion relation is studied to quantify the effect of the hole geometry
and hole size on the induced band gap. In the literature previous studies
focuse on the band structure of GNM. For example, Ouyang et al. [65]
have studied the electronic structure and chemical modification of
GNM using spin-polarized density functional theory (DFT). They found
that the energy band gap of GNM is sensitive to the hole shape and size,
in which GNM with hexagonal holes is typical semiconductor and GNM
with triangular holes present semiconducting behavior with some lo-
calized states. Pedersen et al. [66] have studied the electronic proper-
ties of GNM using finite-element method, Tight Binding (TB) scheme as
well as DFT. They show that using all three methods, band gap of a few
hundred meVs is opened in GNM and the presence of carbon vacancies
Fig. 1. Simulated GNM with (a) circular holes, (b) square holes, and (c) tri-
along the hole edges induce midgap bands. Yu et al. [67] studied the angular holes.
influence of edge imperfections on the transport behavior of GNM using
DFT. They observed that edge imperfection of the GNM nano holes
would induce localized edge state which contributes to the metallic
conducting behavior of the GNM; by decorating the hole edge with
Oxygen-containing group, the Fermi level will shift to the valence band
and make the GNM p-doped. Chandratre and Sharma [32] showed that
by introducing holes of the right geometry graphene can be tuned into
piezoelectric material.
Previous studies have shed light on the development of GNM based
nano-devices. It is worth mentioning that all these researchers used
hexagonal or rhombus shape supercell for GNM energy band gap cal-
culations, which the same reciprocal lattice as graphene was used and
give rise to A-B-A stacking of the nano holes. In this study, however,
rectangle supercell was used, which lead to A-A-A stacking of the nano
hole and an orthorhombic Brillouin zone. In addition, both armchair
and zigzag supercell were also considered.

2. Molecular dynamics simulations

Graphene Nanoribbons (GNRs) can be metallic and semiconducting

depending on the chirality and the width of the GNR. For instance,
armchair GNR can be both metallic and semiconducting depending on
the number of atoms along the width of the GNR, while zigzag GNR is
always metallic [3]. In this paper, both armchair and zigzag GNR were
studied. The semiconducting region in the middle was produced
through the introduction of the holes (see Fig. 1).
Three unit cells at each end of the nanomesh which is enclosed by
the blue1 rectangles were used to apply a prescribed uniaxial tensile
displacement as shown in Fig. 2. The prescribed displacement is applied
at constant a speed of 0.25 Å/picosecond until complete fracture of the
GNM. The width of the simulated graphene heterojunctions is 10.0 nm Fig. 2. GNM under uniaxial tension.
and the overall length is 25.0 nm. The metallic region is 4.5 nm long on
each side and the semiconducting region is 16.0 nm. Periodic boundary
introduced in the semiconducting region are summarized in Table 1 as
conditions along the width direction were applied for the unit cell in the
multiples of the graphene lattice constant a which is 2.46 Å.
energy bandgap calculations. In the MD simulations periodic boundary
Strain rate and loading scheme may have an influence on the stress-
condition along the width direction was also applied. As shown in
strain behavior [68–71]. To consider this factor, two types of loading
Fig. 3, the result shows that using periodic boundary condition along
schemes are applied with the same average speed which is compatible
the width direction of the GNM has very little effect on the stress-strain
with previously recommended values in the literature [72]. In the first
diagram compared to the simulations using shrink-wrapped boundary
one, GNM was first subjected to one displacement increment of
conditions. The dimensions of the circular, square and triangular holes
0.0125 Å and then fully relaxed for 50 time steps until thermodynamic
equilibrium is reached before the next displacement increment. In the
1
For interpretation of color in Fig. 2, the reader is referred to the web version of this second loading scheme, GNM was subjected to a uniaxial tension with
article.

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J. Zhang et al. Computational Materials Science 153 (2018) 64–72

Fig. 3. Stress-strain diagram comparison for Armchair GNM with circular holes Fig. 4. Stress-strain diagram of armchair GNMs with circular nano holes with
of 8a in diameters using periodic and shrink-wrapped boundary conditions different hole sizes (Diameter in graphene lattice constant a).
(a = 3 a0 ≈ 2.46 Å ).

Table 1
Nano hole geometries and dimensions.
Hole geometry Circular Square Equilateral
triangular

Hole dimension as multiples of the Diameter Side length Side length

lattice constant a (a = 2.46 Å) 2 2 3
4 4 4
6 6 5
8 8 6
7
8
9

constant speed of 0.25 Å/picosecond.

Simulations were performed in the NVT ensemble at a constant
temperature of 300 K using LAMMPS [73]. The time step was 0.5 fs
which is less than 10% of the vibration period of a carbon atom [74].
Before the application of the initial loading, the system was left to relax
for 20,000 time steps to reach a thermodynamically equilibrium state. Fig. 5. Stress-strain diagram of armchair GNMs with square nano holes with
Virial stress [75] is calculated for each atom in the GNM and the details different hole sizes (Edge length in graphene lattice constant a).
of the MD simulation methodology can be found in the supplementary
material of this paper.

3. Mechanical properties of the heterojunction

The stress-strain diagrams of the pristine GNR and semiconducting

GNMs with circular, square and equilateral triangular holes obtained
from the MD simulations are plotted in Figs. 4–7, respectively. In each
figure, stress-strain diagram is plotted for each case until complete
fracture. The size of the circular holes is denoted by the diameter in
graphene lattice constant a (a = 3 a0 ≈ 2.46Å ), where a is the bond
length of graphene, and the size of square holes and triangular holes are
denoted by the edge length. The ultimate strength and the corre-
sponding failure strain are plotted against the density (ρ) in Figs. 7 and
8, respectively. The density is defined as the ratio between the area of
the semiconducting region and the area of the same region in the
pristine graphene ribbon. From the figures, it can be observed that in-
creasing the hole size (decreasing density) will lead to a monotonic
decrease in the ultimate failure stress and failure strain regardless of the
geometry of the nano holes.
According to the simulation results, each hole geometry has dif- Fig. 6. Stress-strain diagram of armchair GNMs with equilateral triangular
ferent sensitivity to strength and fracture strain as shown in Figs. 7 and nano holes with different hole sizes (Edge length in graphene lattice constant a).

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J. Zhang et al. Computational Materials Science 153 (2018) 64–72

Fig. 9. Comparison with the fracture strength of armchair GNM of Hu, Wyant
Fig. 7. Fracture strength of armchair GNM vs. density (Density of 1 represents [55].
pristine geometry).

Fig. 10. Comparison with the fracture strain of armchair GNM of Hu, Wyant
Fig. 8. Fracture strain of GNM vs. density (Density of 1 represents pristine [55].
geometry).

8, respectively. From Fig. 7, it is clear that under the same density,

square shape holes will degrade the ultimate strength less than the
circular holes and the triangular holes. In order to understand the
reason for this different stress and strain sensitivity, the stress contour
of the GNM of different geometries were calculated and plotted in
Fig. 11. In Fig. 11, it is shown that the stress contour of GNM with
square holes act as multiple parallel GNRs where the atomic stresses are
quite uniformly distributed with no significant stress concentration. In
comparison, the stress contours in GNMs with circular and triangular
holes experienced larger stress concentration around the holes. GNMs
with triangular holes have higher stress concentration than the GNMs
with circular holes. Thus we can attribute the stress concentration as
the main factor affecting the geometry sensitivity to decreasing density.
Also, the results on circular holes has been compared with Hu,
Wyant [55] regarding the fracture strength and strain. As shown in
Fig. 9, the fracture strengths of GNMs versus the density in this study
are pretty comparable with the results of Hu, Wyant [55] even though
the stacking of nano pores are different. A-A-A stacking geometry is
simulated in this study and in Hu, Wyant [55] hexagonal lattice is si-
mulated hence A-B-A stacking type was investigated. As compared to Fig. 11. Stress contour of GNMs of different hole geometries under tensile load.
the similar results in the fracture strength between these two study, the

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J. Zhang et al. Computational Materials Science 153 (2018) 64–72

Fig. 12. Stress-strain diagram of zigzag GNMs with circular nano holes of dif- Fig. 14. Stress-strain diagram of zigzag GNM with equilateral triangular nano
ferent sizes (Diameter in graphene lattice constant a). holes of different sizes (Edge length in graphene lattice constant a).

fracture strains which are compared in Fig. 10 are comparable in the

magnitude but has different changing trend with respect to the density.
GNMs in Hu, Wyant [55] are more ductile when the density becomes
small but this is not the case in the result of this study- the decreasing of
fracture strain is monotonic when the density decreases.
In order to compare the behavior of zigzag GNM versus the behavior
of armchair GNM and quantify the difference in their behavior, the
stress-strain diagrams for zigzag GNMs are calculated and plotted in
Figs. 12, 13 and 14 for circular, square and triangular holes, respec-
tively. As in armchair GNM, it is observed that the fracture strength
decreases as the density decreases. By comparing the fracture strength
and failure strain versus density in Figs. 15 and 16, respectively, it can
be observed that GNMs with square holes are again the least sensitive to
decreasing of density.
In Figs. 17 and 18, the results of zigzag GNM with circular pores
have been compared with Hu, Wyant [55]. Similar to the armchair
GNM, the strengths of the zigzag GNM in this study are comparable to
the result in Hu, Wyant [55]. When the density in two study are similar,
the strength of the GNMs are also close, which means in the zigzag
direction, the strength of GNM is not sensitive to the nano hole ar- Fig. 15. Strengths of zigzag GNMs vs. density.
rangement. The comparison of the fracture strain in two cases in Fig. 18

Fig. 16. Fracture strain of zigzag GNM vs. density.

Fig. 13. Stress-strain diagram of zigzag GNMs with square nano holes of dif-
ferent sizes (Edge length in graphene lattice constant a).

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J. Zhang et al. Computational Materials Science 153 (2018) 64–72

Fig. 17. Comparison of the fracture strength of zigzag GNM of Hu, Wyant [55].

Fig. 19. Fracture behaviors of (a) armchair GNM and (b) zigzag GNM.

expanded in a basis set of local atomic orbitals (LCAOs):

φnlm (→
r ) = Rnl (r ) Ylm ( r )̂ (1)

where Ylm is a spherical harmonic and Rnl is a superposition of Slater

orbitals and written as following:
r n−1−l
Rnl (r ) = [C1 (2n1)2n + 1e−n1 r + C2 (2n2)2n + 1e−n2 r ]
(2n)! (2)

where n1, n2, C1 and C2 are parameters must be defined for the valence
orbitals of each element.
In this section, the three types of nano holes studied in the previous
Fig. 18. Comparison of the fracture strain of zigzag GNM of Hu, Wyant [55]. section were examined, namely circular, square, and equilateral trian-
gular holes. Similar to the mechanical section of the paper, for each
type of hole four diameter or edge-length sizes were examined, namely
shows the disparity of the fracture strain under two lattice geometries.
2a, 4a, 6a, and 8a. In order to stabilize the GNM structure, the carbon
The fracture strain in Hu, Wyant [55] has its minimum value when the
atoms on the hole-edges were all hydrogen-passivated, which is a
density is near 0.89, but in this study the fracture strains generally has
common practice in engineering graphene.
lower value when the density is lower.
Before calculating the band structure, each geometry was optimized
Aside from degrading the material, nano holes in graphene also till a residual force of 0.001 eV/Å was obtained. In order to ensure
decrease the fracture strain. As shown in Fig. 16, failure strain of the numerical accuracy of the EH calculation, a 10 × 10 × 1 Monkhorst-
zigzag GNR decrease by around 50% or more due to the presence of the Pack (MP) k-point grid was used, and 100 Hartree was selected as the
holes. As a result, GNM is more brittle compared to pristine GNR. In mesh density cut-off energy. In our calculations, spin-polarization was
addition, Fig. 19 shows a sample of the fracture mechanism in armchair not considered as we mianly studied the variation of band gap with the
GNM versus the fracture mechanism zigzag GNM which was consistent size and the geometry of nano holes. Spin-polarization calculation
in all simulated geometries and sizes. Fracture sections are perpendi- would lift degeneracy for certain half-filled localized states [65], but it
cular to the loading direction in armchair, while for zigzag GNMs the will not change the band gap of GNM.
fractured sections are more serrated. This difference in fracture me- First we examine the pristine case of the supercells and their cor-
chanism is quite similar to previous work in the literature [2]. responding Brillouin zone lattice as shown in Fig. 20. It is noticed in
Fig. 20(a) and (b) that instead of having a two-dimensional supercell
4. Band structure and electronic properties of the heterojunctions structure, our supercells have a thickness of 0.335 nm in the out of
plane thickness direction, which is a typical value of the thickness for
In order to calculate the energy band structure of GNM, the ATK- monolayer graphene. These three-dimensional supercells have three-
VNL package was used [76–78]. In order to reach a balance between dimensional Brillouin zone lattices as shown in Fig. 20(c), in which kB
the computational accuracy and efficiency, the semi-empirical Ex- and kC are corresponding to the B and C direction in the supercell
tended Hückel (EH) method was utilized. Proven to be equally accurate structure. However, since graphene is considered as a two-dimensional
compared to the first principle DFT method but much less time-con- material, the wavevector k for calculating band structure should be
suming, the EH method is ideal to tackle graphite-type materials [79]. confined in the in-plane directions, and therefore we set the Brillouin
Within the EH method the electronic structure of the system is zone path for band structure calculation to be Γ-Y-A-Z-Γ which is

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J. Zhang et al. Computational Materials Science 153 (2018) 64–72

Fig. 20. Supercell of the pristine graphene nanoribbon, top and side views. a: armchair, b: zigzag, c: the corresponding Brillouin zone lattice.

Fig. 21. Typical geometries of graphene nanomesh supercells with holes with size of 4a and the corresponding band structure of (a: Armchair circular, b: Zigzag
circular, c: Armchair square, d: Zigzag square, e: Armchair triangular, and f: Zigzag triangular).

corresponding to the coordinates of (0,0,0), (0,0.5,0), (0,0.5,0.5), Table 2

(0,0,0.5) and (0,0,0) in the k space, respectively. Number of midgap states vs. nano hole and supercell geometry.
By analyzing the band structure of the GNM as shown in Fig. 21, it is Armchair supercell Zigzag supercell
observed that a bandgap of a few hundred meVs is opened in an arm-
chair supercell with circular and triangular nano holes, making the Circular 1 1
structure semi-conducting. In the square holes case, however, there is Square 0 1b
Triangular (n − 1)a (n − 1)a
no band gap. The conduction band (CB) and valence band (VB) inter-
sect in between Γ and Y and the structure is semi-metallic. a
n is the number of graphene lattice constant a along the nano hole edge.
In a zigzag supercell, a small band gap of a few meVs is opened at b
Except for 4a case which has 0 midgap state.
the Γ point for the circular hole case. For the square hole case, the CB
and VB are crossed at a k point between Z and Γ, making the structure contribution to the metallic transport behavior in low bias field. [67]
semi-metallic again. In the triangular hole case a band gap of a few In order to further examine the effect of the nano hole size on the
hundred meVs is opened, resembling the triangular case in armchair energy band structure of the GNM, the relationship between band gap
supercell. and the density is plotted in Fig. 22. It is found that in both armchair
It is also observed in Fig. 21(a), (b), (e), and (f) that one or more and zigzag supercells, as the triangular hole size increase (materials
midgap states exist near the Fermi level, which is due to the unequal density decrease) the band gap of the GNM increase from about 0.6 eV
number of the A-type and B-type atoms in the supercell. The number of to 1.3 eV. This is smaller than the result in previous work [65] in which
the midgap states are simply |NA-NB| (NA and NB are the number of A they use hexagonal supercell and obtain band gap ranges from 1.5 eV to
atoms and B atoms) [65] and is counted for all geometries as shown in 2.3 eV as the edge length increase. We believe the smaller value of the
Table 2. The existence of these midgap states is believed to have

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J. Zhang et al. Computational Materials Science 153 (2018) 64–72

Fig. 22. Band Gap of GNMs vs. Density. (a) armchair supercell, (b) zigzag supercell.

band gap is due to the special A-A-A patterning of the nano holes. The behavior in low bias.
“A” here denotes certain lay-out fashion of one row of nano holes, and
A-A-A patterning simply means the patterning fashion of each row of Acknowledgements
nano holes is same. This is different from the commonly used A-B-A
patterning with hexagonal unit cell where there is a misalignment be- This work is sponsored by the U.S. Navy, Office of Naval Research,
tween row A and row B. Advanced Electrical Power Systems Program under the direction of
In the square hole cases, there is no band gap in armchair GNM Capt. Lynn Peterson.
supercell for all square hole sizes. However, finite band gap is opened in
zigzag supercell and the only exception is the 4a case in which the CB Appendix A. Supplementary material
and the VB intersect at a k point between Z and Γ. The intersection of
the CB and VB is due to the lack of midgap states in the GNM with hole Supplementary data associated with this article can be found, in the
size of 4a. While in the other cases, the existence of the midgap states online version, at http://dx.doi.org/10.1016/j.commatsci.2018.06.
prevent the state near the Fermi level to be occupied by the CB and VB 026.
thus open a finite band gap.
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