Results in Physics 19 (2020) 103690

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Results in Physics
journal homepage: www.elsevier.com/locate/rinp

Designing a sp3 structure of carbon T-C9: First-principles calculations

Heng Liu a, Qingyang Fan a, *, Li Jiang a, Wei Zhang b, Yanxing Song b, Xinhai Yu c, Sining Yun d, *
a
College of Information and Control Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China
b
School of Microelectronics, Xidian University, Xi’an 710071, China
c
Department of Mechanical and Electrical Engineering, Hetao College, Bayannur, Inner Mongolia 015000, China
d
Functional Materials Laboratory (FML), School of Materials Science and Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China

A R T I C L E I N F O A B S T R A C T

Keywords: A novel superhard carbon allotrope T-C9 with an all-sp3 bonding network is theoretically predicted in this work.
Carbon allotrope The new phase of the carbon allotrope has tetragonal symmetry with space group P-4m2, and the structural
Superhard properties, stability, mechanical anisotropy, mechanical and electronic properties of T-C9 are systematically
Anisotropy
investigated utilizing density functional theory. T-C9 is mechanically and dynamically stable, and T-C9 is
Wider band gap
favorable in energy which is lower than T carbon by 0.459 eV/atom at zero pressure. The bulk modulus and
shear modulus of T-C9 are calculated to be 328 GPa and 243 GPa, respectively, which are slightly larger than
those of T-C5, mC12 and tP40 carbon. The brittleness and superhardness of T-C9 are confirmed by the values of
B/G (1.35) and the hardness (66.7 GPa), respectively. In addition, the ratio of the maximum and minimum
Young’s modulus reveals that T-C9 exhibits anisotropy, especially in the (1 1 0) and (1 1 1) directions. Electronic
properties indicate that T-C9 can be considered to be semiconductor material with a wide indirect band gap of
4.128 eV.

Introduction
Carbon, as the most fundamental element of biological and organic
compounds on Earth, has many allotropes and a very strong family
system [1–18]. Due to the variety of hybridization methods (sp, sp2, sp3)
and the diversity of carbon atom combinations, carbon allotropes
possess many different and interesting properties. Some seemingly un­
related substances are allotropes of carbon. The most typical examples
are sp3 hybrid diamond and sp2 hybrid product graphite. The former is
the hardest substance in nature, while the latter is the softest mineral.
With the development of computer science and experimental tech­
nology, an increasing number of carbon allotropes have been theoreti­
cally proposed and systematically investigated. Some carbon materials
are completely sp2 hybridized, such as K4 carbon [19], bct-C4 [20], sp2-
diamond [21], and C72 [22]. In addition, there are all-sp3 hybrid carbon
allotropes, such as tP40 carbon [13], K6 carbon [23], TE-C36 carbon
[24], and oP72 carbon [25]. Moreover, some superhard carbon allo­
tropes with orthorhombic phases have also been predicted, such as C14
carbon [26], C14-diamond [27], Orth-C10 and Orth-C10′ [28]. Recently,
Ma et al identified a low-energy and lightweight carbon phase in a sp2
hybridized bonding network, denoted C72 [22], with a direct band gap
of 1.52 eV. The obtained density of C72 was only 1.695 g/cm3. Based on
the physical properties of C72, it was speculated that C72 may have
latent applications in electronics, optics, energy storage and photovol­
taics. Based on the evolutionary particle swarm structural search, a
superhard sp3 tetragonal carbon material, called P carbon, was predicted
by Pan et al. [29]. P carbon has a direct bandgap of 3.52 eV, indicating
that it can be a candidate semiconductor material. This carbon allotrope
is composed of two kinds of micropores with different diameters ar­
ranged radially, and it can be formed by compression of large-diameter
SWCNTs. In addition, Wei et al. [30] designed a novel tetragonal carbon
allotrope C64 carbon with large cavities, and this carbon phase presents
the unique topological features of zigzag 5-, 6-, 8-, 10- and 12-fold
carbon rings. The hardness of C64 is estimated to be 60.2 GPa, sug­
gesting that it is a superhard material. At present, more than a thousand
kinds of three-dimensional 3D carbon allotropes have been predicted.
Existing material databases include SACADA [31] (http://sacada.sctms.
ru), Materials Project (https://materialsproject.org/), and Reticular
Chemistry Structure Resource (RCSR [32,33], http://rcsr.net/). These
studies have predicted and designed new structures of carbon element
crystals and carbide materials, which not only enriches the crystal
structure database of the carbon allotrope family but also provides

* Corresponding authors.
E-mail addresses: fanqy@xauxt.edu.cn (Q. Fan), yunsining@xauat.edu.cn (S. Yun).

https://doi.org/10.1016/j.rinp.2020.103690
Received 25 September 2020; Received in revised form 22 November 2020; Accepted 1 December 2020
Available online 7 December 2020
2211-3797/© 2020 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/).
H. Liu et al.
Fig. 1. The crystal structures of T-C9, C5 and T-C5.
theoretical support for the effective synthesis of future experiments and
the study of other new materials. To date, a considerable number of
novel materials [34–44] have been successfully proposed based on first-
principles calculations.
In this manuscript, according to first-principles calculations, a novel
sp3 hybrid tetragonal carbon allotrope, namely, T-C9, was presented by
space group and graph theory (RG2 [45,46]). T-C9 has the same space
group P-4m2 (No. 115) and a tetragonal crystal structure similar to that
of the previously proposed C5 [47] and T-C5 [48]. Although the relative
energy of T-C9 is slightly higher than that of C5 and T-C5, it is lower than
that of T carbon [15], Y carbon and TY carbon [17]. The Young’s
modulus, bulk modulus and shear modulus of T-C9 are higher than those
of T-C5. In addition, the hardness of T-C9 is still greater than that of C5
and T-C5. Here, the lattice parameters, elastic constants, hardness, and
Debye temperature are investigated, and the mechanical and dynamic
stability, anisotropy in the shear modulus, Young’s modulus and
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Results in Physics 19 (2020) 103690
Poisson’s ratio of T-C9 are analyzed.
Calculation methods
Based on density functional theory (DFT) [49,50], property calcu­
lations were carried out using the generalized gradient approximation
(GGA) parameterized by Perdew, Burke and Ernzerrof (PBE) [51], which
was performed within the Cambridge Serial Total Energy Package
(CASTEP) [52]. The geometric optimizations were calculated by using
ultrasoft pseudopotentials [53] for the core electron interaction and
were performed within Broyden-FletcherGoldfarb-Shanno (BFGS) [54].
The total energy convergence tests showed that convergence to less than
0.001 eV/atom was achieved with the above simulation parameters. In
this paper, the structural optimization, phonon spectrum and electronic
structure are obtained by performing Brillouin zone integration on the
10 × 10 × 10 k-point grid generated by the Monkhorst-Pack scheme
H. Liu et al. Results in Physics 19 (2020) 103690

Table 1 Table 2
The obtained lattice constants a, b, and c (Å), cell volume V (Å3) and density ρ The elastic constants Cij (GPa), elastic moduli B, G, E (GPa) and Poisson’s ratio v
(g/cm3) of T-C9, C5, T-C5, mC12, tP40 carbon, C64 and diamond. of T-C9, C5, T-C5, mC12, tP40 carbon and diamond.
Method a b c V ρ T-C9 C5 T-C5 mC12 tP40 Diamond Diamondf
a a b c d e
T-C9 GGA 3.889 3.939 4.088 6.869 2.903 C11 733 849 815 345 542 1053 1076
C5 GGAb 2.509 5.003 6.303 3.166 C12 111 − 41 22 156 174 120 125
T-C5 GGA 3.416 3.227 7.531 2.648 C13 150 299 64 226 82
GGAc 3.395 3.205 7.388 2.700 C22 139
LDAc 3.432 3.240 7.633 2.613 C23 136
mC12 GGAd 8.785 4.850 9.378 2.127 C33 666 1133 831 536 575
tP40 carbon GGAe 8.414 4.383 7.756 2.571 C44 180 398 132 115 240 563 577
LDAe 8.314 4.329 7.482 2.666 C55 193
C64 7.1801f 9.6649 7.785 2.562 C66 318 206 79 161 261
Diamond GGA 3.566 5.668 3.519 C15 22
LDA 3.526 5.480 3.640 C25 72
Exp. 3.567 5.673 3.516 C35 26
a C46 60
This work. B 328 443 307 160 259 431 442
b
Ref. [47]. G 243 340 187 94 234 522
c
Ref. [48]. E 584 812 466 236 540 1116
d
Ref. [59]. v 0.203 0.194 0.260 0.152 0.070
e B/G 1.35 1.30 1.71 1.11 0.83
Ref. [13].
f
Ref. [30]. a
This work.
b
Ref. [47].
[55]. The wave function is expanded by a series of plane waves with a c
Ref. [48].
d
cutoff energy of 430 eV. The self-consistent convergence of the total Ref. [59].
energy is less than 5 × 10− 6 eV/atom, the maximum ionic displacement
e
Ref. [13].
f
is less than 5 × 10− 4 Å, the maximum stress is 0.02 GPa, the maximum Ref. [63]-experimental.
force on the atom is less than 0.01 eV/Å, and the maximum ionic
displacement is less than 5 × 10− 4 Å. By means of Lyakhov and Oganov’s The reason why the GGA level is adopted is that when calculating the
model [56], the hardness of T-C9 is calculated. In addition, the phonon lattice parameters of diamond, it was found that the GGA method is
spectra of T-C9 carbon adopt the density functional perturbation theory closer to the experimental value. The estimated results show that the
(DFPT) approach [57]. The electronic properties of T-C9 carbon were volume of T-C9 is 6.869 Å/atom, which is smaller than that of mC12
calculated by the Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional (9.378 Å/atom), T-C5 (7.531 Å/atom), C64 (7.785 Å/atom), and tP40
[58]. The calculation of elastic constants is carried out using the carbon (7.756 Å/atom) and larger than that of C5 (6.303 Å/atom) and
strain–stress method. diamond (5.668 Å/atom). Additionally, the density of T-C9 (2.903 g/
cm3) is slightly larger than that of T-C5 (2.648 g/cm3), mC12 (2.127 g/
Results and discussion cm3), tP40 carbon (2.571 g/cm3), and C64 (2.562 g/cm3) and smaller
than that of C5 (3.166 g/cm3) and diamond (3.519 g/cm3). Of all the
Structure properties materials under study, mC12 has the smallest density, meaning that it is
the lightest.
The predicted new carbon phase T-C9 has tetragonal symmetry with
the space group P-4m2 (No. 115), which is the same as the space group
Stability
of C5 and T-C5. Fig. 1 displays the crystal structures of T-C9, C5 and T-C5
along the a-axis and c-axis. One can see that in the structure of T-C9,
Before further exploration of the properties of T-C9, it is essential to
there are three nonequivalent atoms C1, C2, and C3, which are repre­
ensure the stability of its structure. Therefore, the elastic constants of T-
sented by green, purple and pink. It was found that T-C9 has 9 carbon
C9 are investigated, and the calculated results are presented in Table 2,
atoms per unit cell occupying three different Wyckoff positions: C1
where Cij is what we usually call the modulus of elasticity. It can be
(0.50000, 0.50000, 0.00000), C2 (0.50000, 0.20575, − 0.24601), and
proven that the above stiffness matrix is a symmetric matrix, where Cij
C3 (0.20381, 0.20381, − 0.50000). There are four different kinds of C–C
= Cji. Therefore, the number of independent tensor elements of the
bonds, C1–C2, C2–C2, C2–C3, and C3–C3, and their lengths are 1.523 Å,
elastic modulus is at most 21. The higher the symmetry of the crystal
1.600 Å, 1.551 Å, and 1.585 Å, respectively. The average bond length is
system is, the less independent tensor elements there are. It should be
estimated to be 1.564 Å, which is slightly longer than that of diamond
pointed out that the number of Cij is only related to the crystal system
(1.544 Å). From Fig. 1 (d), (e), and (f), it can be seen that in the three
but not to the specific symmetry type in the crystal system. T-C9 is a
structures of T-C9, C5 and T-C5, the permutation of carbon rings is
tetragonal crystal with six unequal elastic constants C11, C12, C13, C33,
similar. The difference is that the crystal structure of T-C9 consists of
C44, and C66, which is similar to C5 and T-C5. For a tetragonal crystal
many unanimous four-member and eight-member rings, and the struc­
with mechanical stability, the elastic constants should obey the
ture of C5 includes sixteen identical six-member rings, while T-C5 con­
following criteria [60]: C11 > |C12|, 2C < C33(C11 + C12), C44 > 0, and
tains sixteen identical eight-member rings. Along the c-axis, one can see
C66 > 0. The calculation results show that the elastic constants of T-C9
that both T-C9 and C5 are composed of four-membered rings with a
fulfill these mechanical stability equations, suggesting that T-C9 has
regular arrangement, and their structure contains three unequal carbon
mechanical stability. The mechanical stability of T-C9 at zero pressure
atoms, while the structure of T-C5 includes two types of carbon atoms.
has been verified by the elastic constants, while the dynamic stability
Additionally, there are three types of four-member rings in the T-C9
can be demonstrated using phonon spectroscopy. The phonon spectrum
structure and only one kind of four-member ring in the structure of C5.
of T-C9 under ambient pressure is illustrated in Fig. 2(a). As shown in
Table 1 lists the lattice constants, cell volumes and density of T-C9,
Fig. 2(a), the phonon spectrum of T-C9 does not appear at the hypo­
together with those of C5, T-C5, mC12, tP40 carbon, C64 and diamond.
thetical frequency in the entire Brillouin zone, proving that T-C9 is
The lattice parameters of T-C9 are calculated to be a = 3.889 Å and c =
dynamically stable at 0 GPa.
4.088 Å in a conventional cell at ambient pressure within the GGA level.
The relative enthalpy is also a fundamental parameter of a material

3
H. Liu et al. Results in Physics 19 (2020) 103690

Fig. 2. Phonon spectrum (a) and relative energies (b) of T-C9.

linked to the degree of stability. Thus, the relative enthalpies of T-C9 and calculated through the following equation: ΔH = Hnovel phase/n1 −
other carbon allotropes relative to graphite are calculated and illustrated Hgraphite/n2, where Hgraphite is the enthalpy of graphite and Hnovel phase is
in Fig. 2(b). The relative enthalpy of this new carbon phase T-C9 is the total energy of T-C9 and other carbon allotropes. n1 is the number of

Fig. 3. Stress–strain relationships for T-C9.

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H. Liu et al. Results in Physics 19 (2020) 103690

atoms in the conventional unit of T-C9 and other carbon allotropes, and Table 3
n2 is the number of atoms in traditional graphite batteries. The relative The anisotropic sound velocities (m/s), average sound velocity (m/s) and Debye
energy of T-C9 is calculated to be 0.857 eV/atom, which is 0.715 eV/ temperature (K) for T-C9, C5, and T-C5 in the P-4m2 structure and tP40 carbon in
atom higher than that of diamond within the PBE level, meaning that T- the P4/mmm structure.
C9 is less thermodynamically stable than diamond. Compared with T Propagation Polarization P-4m2 P4/
carbon [15], Y carbon and TY carbon [17], T-C9 has a much lower direction direction mmm
T-C9 C5 T-C5 tP40
relative energy. Although the relative energy of T carbon is large, Zhang
et al. [61] synthesized T carbon under conditions that deviated signifi­ [1 0 0] [1 0 0]vl 15,890 16,375 17,373 14,519
cantly from thermodynamic equilibrium. Therefore, it is also very likely [0 1 0]vt1 7874 11,212 6992 9662
[0 0 1]vt2 10,466 8066 5409 10,076
that experimental physicists will synthesize T-C9 in the future.
[0 1 0] [0 0 1]vl 15,147 18,719 17,543 14,955
[1 0 0]vt1 10,466 8066 5409 10,076
Elastic properties and hardness
[0 1 0]vt2 10,466 8066 5409 10,076

It is well known that the elastic modulus is an important property
parameter of carbon materials. Thus, for the purpose of obtaining more
information about the elastic properties of T-C9, the bulk modulus (B),
shear modulus (G), Young’s modulus (E) and Poisson’s ratio (v) are
investigated and listed in Table 2. The values of B and G are important
indicators for measuring the resistance of materials to deformation and
fracture. Hill proved that the Voigt bond is the upper limit of the true
polycrystalline constant, and the Reuss bond is the lower limit. The
values of the polycrystalline modulus are equal to the arithmetic mean
of the Voigt and Reuss modulus and are presented as follows [62]: G =
(GR + GV)/2 and B = (BR + BV)/2, where V represents the Voigt bond
and R represents the Reuss bond. From Table 2, the calculated results
reveal that the bulk modulus and shear modulus of T-C9 are 328 GPa and
243 GPa within the GGA level, respectively, which are larger than those
of T-C5, mC12 and tP40 carbon and smaller than those of C5 and dia­
mond. Among these carbon allotropes, mC12 has the smallest bulk
modulus and shear modulus. The Young’s modulus is a parameter
related to the stiffness of the material, while the Poisson’s ratio has the
ability to measure the bonding force between atoms. To obtain more
information about elasticity, the Young’s modulus and Poisson’s ratio
are calculated from the following equations [62]: E = 9BG/(3B + G) and
v = (3B-2G)/[2(3B + G)]. The Young’s modulus E of T-C9 is calculated
to be 584 GPa, which is approximately 25.32% higher than that of T-C5,
approximately 147.46% higher than that of mC12, approximately 8.15%
higher than that of tP40 carbon, and 228 GPa smaller than that of C5.
The value of the Poisson’s ratio is 0.203, which is higher than C5 (0.194)
and tP40 carbon (0.152) and lower than mC12 (0.260). Next, by uti­
lizing Lyakhov and Oganov’s model, the hardness of T-C9 is calculated
to be 66.7 GPa, which is much higher than that of C5 (58.5 GPa), T-C5
(41.2 GPa) and tP40 carbon (40.2 GPa), indicating that T-C9 can be
considered as an excellent superhard carbon material. In light of the
work by Pugh [64], the value of B/G can be used as an indicator to check
whether the material is brittle or ductile. If B/G > 1.75, the material
exhibits ductility; otherwise, it shows brittleness. The ratio of the bulk
and shear moduli for T-C9 is determined to be 1.35 at ambient pressure,
which reveals that T-C9 is brittle.
To further understand the hardness of T-C9, its stress-strain charac­
teristics under tensile loading are investigated and illustrated in Fig. 3.
For tensile deformation, seven directions of T-C9 are selected to deter­
mine the ideal tensile strength. It was found that the stress response of T-
C9 in the [0 0 1], [0 1 0], [0 1 1] [1 0 0], [1 1 0], [1 0 1] and [1 1 1] di­
rections is between 60 and 125 GPa. In the case of T-C9, the strongest
stress response is 123.76 GPa in the [1 1 0] direction, and the strain at
this time is 0.23, while the weakest stress response is 61.02 GPa in the
[1 0 1] direction, and the strain is 0.16, which suggests that T-C9 may
undergo cleavage in the [1 1 1] direction under tensile loading. The
shear stress–strain curves of T-C9 in the (0 0 1)[0 1 0], (0 0 1)[1 0 0],
(0 1 1)[0 1 − 1], (0 1 1)[1 − 1 1], (1 0 0)[0 0 1], (1 0 0)[0 1 1], and (1 1 1)
[ − 1 1 0] directions are also calculated and illustrated. From Fig. 3(c), it
is easy to observe that the shear stress in all directions exceeds 40 GPa,
which reveals that T-C9 carbon is a superhard material. The lowest peak
of the shear stress (52.11 GPa) appears in the (1 1 1)[− 1 1 0] direction,
whereas the highest peak (68.03 GPa) appears in the (1 0 0)[0 1 1]
[1 1 0] [1 1 0]vl 15,966 5516 5481 15,517
[1 − 1 0]vt1 10,350 4711 5214 8460
[0 0 1]vt2 7874 11,212 6992 9662
direction.
The Debye temperature is another important physical quantity used
to reflect the bonding force between atoms. Different materials have
different Debye temperatures. A high Debye temperature can usually
represent a strong bonding force. The Debye temperature can be
calculated by the empirical formula of the elastic modulus and expressed
as follows [65,66]: ΘD = vm(h/kB)[3n/(4π)(NAρ/M)]1/3, where k is
Boltzmann’s constant, h is Planck’s constant, n is the number of atoms in
the molecule, NA is Avogadro’s number, ρ is the density, and M is the
molecular weight. In addition, the average sound velocity vm, transverse
wave velocity vt and longitudinal wave velocity vl are estimated through
Navier’s equations: vm = [(2/v + 1/v)/3]− 1/3, vt = (G/ρ)1/2 and vl = [(B
+ 4G/3)/ρ]1/2. Under ambient pressure, ΘD of T-C9 is calculated to be
1583 K, while the values of vm, vt and vl are 10097 m/s, 9143 m/s and
14983 m/s, respectively. Compared with tP40 carbon (1579 K), the
value of ΘD for T-C9 is greater, while it is smaller than that of Pnma-BN
(1504 K). The symmetry and propagation direction of the crystal have a
decisive influence on the sound velocities. According to the elastic
constants, the phase velocities of pure horizontal and vertical modes of
T-C9 can be calculated based on the procedure of Brugger [67]. In the
main direction, the sound velocity of the tetragonal symmetry is given
√̅̅̅̅̅̅̅̅̅̅̅̅ √̅̅̅̅̅̅̅̅̅̅̅̅
by the following expression: [1 0 0]vl = C11 /ρ, [0 1 0]vt1 = C44 /ρ,
√̅̅̅̅̅̅̅̅̅̅̅̅ √̅̅̅̅̅̅̅̅̅̅̅̅ √̅̅̅̅̅̅̅̅̅̅̅̅
[0 0 1]vt2 = C66 /ρ, [0 0 1]vl = C33 /ρ, [1 0 0]vt1 = [0 1 0]vt2 = C66 /ρ,
√̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅ √̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅̅
[1 1 0]vl = (C11 + C12 + 2C66 )/2ρ, [1 1 0]vt1 = (C11 − C12 )/2ρ, and
√̅̅̅̅̅̅̅̅̅̅̅̅
[0 0 1]vt2 = C44 /ρ, where vl represents the longitudinal sound veloc­
ity, vt1 is the first transverse mode, and vt2 is the second transverse mode.
The obtained anisotropic sound velocities of T-C9 and other carbon
phases are presented in Table 3. The [1 0 0], [0 1 0] and [1 1 0] directions
in the first column of Table 3 are the propagation directions, and the
second column is the polarization direction. One can see that the most
anisotropic sound velocities of T-C9 in the P-4m2 structure are slightly
larger than those of tP40 in the P4/mmm structure, such as [1 0 0]vl,
[0 0 1]vt2, [0 0 1]vl, [1 0 0]vt1, [0 1 0]vt2, [1 1 0]vl and [1 − 1 0]vt1. The
main reason is that the elastic constants of T-C9 are slightly larger than
those of tP40 carbon, except for C12 and C44.
Elastic anisotropy
Elastic anisotropy is a very important physical property of a material.
If the material has anisotropy, it means that all or part of its chemical
and physical properties change with the change in direction and show
discrepancies in different directions. For an isotropic material, the
physical properties do not change with the measurement direction; that
is, for isotropic materials, the performance measured in different di­
rections will show the same value. Figs. 4 and 5 show the three-
dimensional (3D) surface constructions and two-dimensional (2D) rep­
resentation of the Young’s modulus, shear modulus and Poisson’s ratio
for T-C9, C5, and T-C5. It is known that if the three-dimensional surface

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H. Liu et al.
Fig. 4. The directional dependence of the Young’s modulus, shear modulus and Poisson’s ratio of T-C9, C5, and T-C5.
structure is a sphere, this material shows isotropy; otherwise, the ma­
terial exhibits anisotropy, and the greater the deviation from the sphere
is, the stronger the anisotropy of the material [68–79]. The 3D figures
for T-C9 do not appear in the shape of a sphere, that is, T-C9 is aniso­
tropic. According to the shape of the 3D surface structure and 2D rep­
resentation, C5 and T-C5 also exhibit large anisotropy, and T-C5 has the
strongest anisotropy in terms of the Young’s modulus, shear modulus
and Poisson’s ratio compared to T-C9 and T-C5. From Fig. 5(g), it is
obvious that the red line almost forms a circle, revealing that T-C9 ex­
hibits a smaller anisotropy in the Young’s modulus in the (0 0 1) direc­
tion. To obtain more information regarding the elastic anisotropy of T-
C9, the values of Emax, Emin, Gmax, Gmin, vmax, and vmin and the ratios of
Emax/Emin, Gmax/Gmin, and vmax/vmin are investigated and presented in
Table 4. For isotropic materials, the ratio of the maximum and minimum
values of the elastic modulus are equal to 1, while for anisotropic ma­
terials, the ratio is not equal to 1, and the greater the ratio is, the stronger
the anisotropy of the material. In the case of T-C9, Emax/Emin = 1.41,
Gmax/Gmin = 1.77, and vmax/vmin = 3.80, indicating that T-C9 exhibits a
larger anisotropy than tP40 carbon. Among all the carbon allotropes
studied here, T-C5 has the largest anisotropy compared with other ma­
terials, which is consistent with our previous conclusion. To investigate
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Results in Physics 19 (2020) 103690
elastic anisotropy in more detail, the maximum and minimum values of
the Young’s modulus in different directions are estimated and listed in
Table 5. All the materials studied here are tetragonal crystals, so the
Young’s modulus values in some directions, including the maximum and
minimum, are identical, such as in the (1 0 0) and (0 1 0) directions and
the (0 1 1) and (1 0 1) directions.
The maximum value of Emax/Emin (1.41) for T-C9 appears in the
(1 1 0) and (1 1 1) planes, indicating that T-C9 exhibits the strongest
anisotropy in these two directions. In the (0 0 1) plane, the difference
between the maximum 700 GPa and the minimum 691 GPa of the
Young’s modulus is very small, which leads to the ratio of Emax to Emin
being the smallest in the seven principal planes and very approaching 1.
Thus, of all the planes studied here, the anisotropy of T-C9 in the
Young’s modulus at the (0 0 1) plane is the weakest, which is consistent
with the previous conclusion. In the five main planes, except for the
(1 0 0) and (0 1 0) planes, the anisotropy in the Young’s modulus of the
four carbon allotropes studied here can be arranged in the following
order from strong to weak: T-C5 > C5 > T-C9 > tP40 carbon.
H. Liu et al. Results in Physics 19 (2020) 103690

Fig. 5. 2D representation of the Young’s modulus, shear modulus and Poisson’s ratio for C5 (a–c), C9 (d–f), and T-C9 (g–i) in the (0 0 1), (0 1 0), (1 0 0) and
(1 1 1) planes.

Table 4
The values of Emax, Emin, Gmax, Gmin, vmax, and vmin, and the ratios of Emax/Emin Gmax/Gmin and vmax/vmin for T-C9, C5, T-C5, and tP40 carbon.
E G v

Emax Emin Ratio Gmax Gmin Ratio vmax vmin Ratio

T-C9 699.73 495.37 1.41 318.11 179.87 1.77 0.38 0.10 3.80
C5 986.86 505.04 1.95 444.42 206.10 2.15 0.39 0.00
T-C5 803.70 265.07 3.03 384.14 79.36 4.84 0.67 0.01 67.00
tP40 595.00 480.00 1.24 261.00 184.00 1.42 0.31 0.09 3.44

7
H. Liu et al. Results in Physics 19 (2020) 103690

Table 5
The values of Emax, Emin and Emax/Emin for T-C9, C5, T-C5, and tP40 carbon at the (1 0 0), (0 1 0), (0 1 1), (1 0 1), (0 0 1), (1 1 0) and (1 1 1) planes.
(1 0 0) (0 1 0) (0 1 1) (1 0 1) (0 0 1) (1 1 0) (1 1 1)

Emax Emin Ratio Emax Emin Ratio Emax Emin Ratio Emax Emin Ratio Emax Emin Ratio

T-C9 691 495 1.40 691 496 1.39 700 691 1.01 700 496 1.41 700 495 1.41
C5 987 751 1.31 969 674 1.44 751 504 1.49 949 504 1.88 973 504 1.93
T-C5 804 396 2.03 782 283 2.76 782 264 2.96 804 264 3.04 396 264 1.50
tP40 555 480 1.16 562 480 1.17 595 480 1.24 595 548 1.09 595 520 1.14

Fig. 6. Electronic band structures (a) and partial density of states (b) for T-C9.

Electronic properties
The band structure of materials plays a critical role in the research of
electronic properties because it can be used to judge whether the ma­
terial is a semiconductor or an insulator. If the valence band maximum
(VBM) and conduction band minimum (CBM) are at the same point, then
this material shows a direct semiconductor character. In this work, the
band structure of T-C9 is investigated by the HSE06 hybrid functional
and illustrated in Fig. 6(a), and the dotted line represents the Fermi
level. One can see that the VBM is at the M point, while the CBM is at the
R point, revealing that T-C9 can be a candidate for indirect semi­
conductors with a wide band gap of 4.182 eV. To acquire more detail
concerning the electronic properties of T-C9, the partial density of state
(PDOS) is also estimated and plotted in Fig. 6(b). For C1 atoms, the
PDOS can be divided into three parts: the lower energy part (–23 eV to
− 15 eV), where the contribution mostly originates from the s orbital,
while in an energy range from − 15 eV to Fermi energy, the main
contribution comes from the p orbital, and the contribution from the p
orbital is larger than that from the s orbital from 4 eV to 15 eV.
Regarding the DOS of C2 and C3 atoms, the PDOS can be summarized as
follows: (i) the contribution is mostly produced by the s orbital with an
energy range below − 17.5 eV; (ii) the contribution from the p orbital is
much greater than that from the s orbital in a range from − 17.5 eV to 0
eV; and (iii) the peak present in the energy part (4 eV–15 eV) mainly
comes from the p orbital. From Fig. 6(b), the wide band gap is also
clearly demonstrated.
Conclusion
In summary, we predicted a new superhard tetragonal carbon allo­
trope, T-C9, based on first-principles calculations. The dynamic and
mechanical stability, elastic anisotropy properties, hardness, electronic
properties and related enthalpy of T-C9 were investigated and discussed
in this work. Through the study of the elastic parameters and phonon
spectra, it was found that T-C9 has mechanical stability and dynamic
stability under ambient pressure. The calculated bulk modulus, shear
modulus and Young’s modulus were 328 GPa, 243 GPa and 584 GPa,
respectively, which are greater than those of T-C5. T-C9 was determined
to be brittle according to the ratio of B/G = 1.35. The relative energy of
T-C9 was 0.857 eV/atom, which was related to graphite and was more
favorable than that of T carbon. T-C9 had a hardness of 66.7 GPa, sug­
gesting that it could be a candidate superhard material. Additionally, T-
C9 displayed larger anisotropy in the (1 1 0) and (1 1 1) planes than in the
other main planes. Investigations of the electronic properties revealed
that T-C9 is a semiconductor material with an indirect band gap of
4.182 eV.
CRediT authorship contribution statement
Heng Liu: Conceptualization, Formal analysis, Investigation,
Writing - original draft. Qingyang Fan: Conceptualization, Funding
acquisition, Investigation, Writing - original draft. Li Jiang: Formal
analysis, Funding acquisition. Wei Zhang: Formal analysis, Resources.
Yanxing Song: Resources. Xinhai Yu: Funding acquisition. Sining
Yun: Funding acquisition, Investigation.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknowledgements
This work was supported by the National Natural Science Foundation
of China (Nos. 61804120, 61803294, and 61901162); China Post­
doctoral Science Foundation (Nos. 2019TQ0243, 2019M663646);
Young Talent fund of University Association for Science and Technology
in Shaanxi, China (No. 20190110); National Key Research and Devel­
opment Program of China (No. 2018YFB1502902); and Key Program for

8
H. Liu et al.
International S&T Cooperation Projects of Shaanxi Province (No.
2019KWZ-03).
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