Vacuum 219 (2024) 112677

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Vacuum
journal homepage: www.elsevier.com/locate/vacuum

Exploring the ultra-low lattice thermal conductivity of a two-dimensional

compound Tl2Se3
Xiaona Hu a, 1, Lang Zhou b, c, 1, Wenzhong Wang d, Bing Lv b, c, *
a
School of Biological Sciences, Guizhou Education University, Guiyang, 550018, China
b
School of Physics and Electronic Science, Guizhou Normal University, Guiyang, 550025, China
c
Key Laboratory of Low Dimensional Condensed Matter Physics of Higher Educational Institution of Guizhou Province, Guizhou Normal University, Guiyang, 550025,
China
d
School of Science, Minzu University of China, Beijing, 100081, China

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

Handling Editor: Per Eklund Two-dimensional (2D) materials have attracted extensive attention in the field of thermoelectric (TE) materials,
where heat transport properties play an important role in determining the performance of TE devices. In this
Keywords: paper, we investigate the thermal transport properties of novel 2D Tl2Se3 by means of first-principles approach
First-principles calculation combined with the Boltzmann transport equation (BTE). The small phonon sound group speed and strong
Transport property
anharmonicity are responsible for an ultra-low kl of 0.28 W/mK of 2D Tl2Se3 at room temperature. Meanwhile,
Phonon scattering
the lattice thermal conductivity gradually decreases with the increase of temperature, indicating its potential
2D Tl2Se3
value at high-temperature. The anti-bonding orbital filling between the Se-4p and Tl-6p states leads to the weak
chemical bonds using the crystal orbital Hamiltonian population (COHP) analysis, which results in low phonon
group velocities. Also, due to the strong acoustic-optical coupling in 2D Tl2Se3, the scattering processes of
different acoustic modes is further studied to analyze how kl is suppressed. These findings demonstrate that 2D
Tl2Se3 has potential applications in TE devices, which will motivate Tl2Se3 based experimental investigations.

1. Introduction materials. Notablely, with the successful isolation of graphene [9–11],

two-dimensional (2D) materials have been extensively studied in recent
Thermal conductivity and transport properties bear great signifi­ years due to their intriguing properties and potential TE applications. In
cance in the practical application of thermoelectric(TE) materials. 2D addition to graphene, the synthesis and prediction of single-element 2D
materials have become an important research topic due to their excel­ materials have been reported, including group-III, IV, V and VI, etc
lent TE properties [1–4]. Low thermal conductivity of (kl ) is a crucial [12–16]. Recently, the synthesized single-layer group III-VI metal
factor for TE materials because of its inverse proportion to the ther­ chalcogenides have attracted extensive attention in the TE field due to
moelectric figure of merit (ZT), as is shown in the equation, ZT = kSl +k
σT , in 2
the low lattice thermal conductivity [17–20]. For example, the thermal
transport properties of monolayer InSe have been reported (the kl is
e

which S represents the Seebeck coefficient, σ stands for the electrical

conductivity, ke denotes the electronic thermal conductivity, kl repre­ 2.69 W/mK) [18]. Meanwhile, in 2021, Tao et al. reported that 2D
sents the lattice thermal conductivity, and T is the temperature [5]. In2Se3 has an low kl of about 1 W/mK at 300 K [21]. This evidence
Usually, for semiconductors, kl is predominant, while ke is relatively motivates us to check whether the kl of monolayer Tl2Se3, the same
small, which can be negligible [6]. According to the above expression, structure as In2Se3, is also low. The answers are deserved to explore.
high TE properties require the ultra-low kl . Furthermore, further investigation of the intrinsic mechanism of their
Recent studies have shown that bulk chalcogenide materials exhibit low kl is necessary and interesting for the design of some novel and
good thermoelectric properties, such as SnSe [7] (ZT is 1.4 at 300 K) and valuable TE devices.
Ti/Zr-Inserted SnTe [8] (ZTmax > 1), which motivates researchers to In this paper, we conclude that the kl of 2D Tl2Se3 is 0.28 W/mK at
explore the thermal and electrical transport properties of chalcogenide room temperature by solving phonon Boltzmann transport theory (BTE)

* Corresponding author. School of Physics and Electronic Science, Guizhou Normal University, Guiyang, 550025, China.
E-mail address: [email protected] (B. Lv).
1
These authors contributed equally to this work and should be considered co-first authors.

https://doi.org/10.1016/j.vacuum.2023.112677
Received 2 July 2023; Received in revised form 30 September 2023; Accepted 7 October 2023
Available online 13 October 2023
0042-207X/© 2023 Elsevier Ltd. All rights reserved.
X. Hu et al. Vacuum 219 (2024) 112677

Fig. 1. (a) Top and side views of optimized structure, (b) phonon dispersion relation, and (c) the TDOS and PDOS of 2D Tl2Se3.

based on the first-principles. Analyzing the bonding properties, we find lattice with a five atomic layer structure. After structural optimization,
that the anti-bonding interaction between the Se-4p and Tl-6p states 2D Tl2Se3 possesses a lattice constant of 4.22 Å, which is slightly larger
lead to weak chemical bond, which contribute to the small phonon than the value of In2Se3 reported in previous literature [27].
group velocity. Moreover, we investigate the different scattering pro­ Fig. 1(b)–(c) depict the phonon dispersion relation and phonon
cesses in detail, and find that there are strong anharmonicity in the LA + density of states (pDOS) curves of the 2D Tl2Se3, respectively. Due to the
O→O, TA + O→O, and ZA + O→O channels, where ZA, TA, LA and O absence of negative frequency, the structure is dynamically stable. There
symbolize the out-of-plan acoustic mode, in-plane transverse acoustic is a coupling between the acoustic phonons and the low-frequency op­
mode, in-plane longitudinal acoustic mode and optical modes, respec­ tical (Low-Opt) phonons near point Γ. The acoustic-optical coupling is
tively. Our results can provide a reference for finding new 2D thermo­ beneficial to reduce the lattice thermal conductivity (kl ) [28–32]. The
electric materials. similar phenomenon has been reported in compound ZrIrSb [33]. Fig. S2
gives the temperature-dependent phonon dispersion by s-TDEP method,
2. Computational and theoretical methods with the increase of the temperature, ZA and TA branches are obviously
concave, indicating the softening of acoustic phonons. Moreover, there
All first-principles calculations are performed using Quantum are no imaginary frequency, and the structure is dynamically stable at
Espresso (QE) code, Norm-conserving pseudopotentials in the form of high temperature. Additionally, the phonon total density of states
PBE (Perdew-Burke-Ernzerhof) is applied with 5d106s26p1 and (TDOS) and partial density of states (PDOS) were calculated to extract
3s23p63d104s24p4 for Tl and Se. The plane-wave expansion of valence the contributions of different atoms to the acoustic and optical phonon
electron wave functions and charge density of kinetic energy cutoffs are modes. As shown in Fig. 1(c), the acoustic and Low-Opt modes are
70 Ry and 280 Ry, respectively. The total energy convergence threshold dominated by the vibrations of selenium (Tl) atoms, while the
is 1 × 10− 8 Ry [22,23]. The phonon dispersion relation is obtained by high-frequency optical (High-Opt) modes are controlled by the vibra­
the density functional perturbation theory (DFPT), in which the k-points tions of Se atoms.
of 16 × 16 × 1 and q-points of 6 × 6 × 1 are set, respectively. The inter The elastic constant reflects the mechanical stability of materials.
layer vacuum spacing of 30 Å prevents fictional phenomena from Generally, the formula C11 C12 − C212 > 0 and C66 > 0 can characterize
occurring. the mechanical stability of a material [34]. The elastic constants of 2D
To investigate the different temperature effects on the phonon Tl2Se3 calculated using energy-strain method are C11 = 45.922 N/m,
dispersion, the stochastically initialized temperature-dependent effec­ C12 = 27.033 N/m, and C66 = 9.445 N/m, which clearly meet the me­
tive potential method (s-TDEP) is adopting [24]. To gain chanical stability criteria. The Poisson’s ratio (ν) is 0.589 by the formula
temperature-dependent interatomic force constant (IFC), we employ an ν = C12 /C11 . The Young’s modulus (Y) is 30.009 Nm− 1 based on the
efficient stochastic sampling method with 50 configurations based on a equation Y = (C211 − C212 )/C11 ,which much lower than those of
4 × 4 × 1 supercell [25]. The temperature-dependent second-order IFC MoS2(130 N/m) [35], Graphene(352.2 N/m) [36], BN(275.8 N/m)
is obtained by considering cutoff within 7 Å, and the results were typi­ [36], NbN(72.079 N/m) [37] and 2D transition metal sulfides [38].
cally converged. To evaluate the stability and consider the possibility of experimental
For phonon transport property calculations, we use the ShengBTE synthesis, we also calculated the formation energy (Еf ) of 2D Tl2Se3 as
code to solve the phonon Boltzmann transport equation (BTE) [26]. The follows [39]:
energy convergence standard is set to 1 × 10− 8 Ry, and the force
convergence is 1 × 10− 6 Ry for third-order IFC calculations with 3 × 3 × Ef =
ЕTl2 Se3 − (ETl + ЕSe )
, (3)
1 supercells and 4 × 4 × 1 k-mesh. In Figs. S1(a) and (b), we demon­ NTl + NSe
strate the convergence of kl for different third-order cutoff radii, sca­
where ЕTl2 Se3 is the total energy of Tl2Se3 monolayer, ЕTl and ЕSe are the
lebroad parameters, and q-point grid. The converged cutoff of the
single-atom energies of Tl and Se elements, respectively. NTl and NSe are
tenth-nearest-neighbor is employed. The scalebroad parameter and q
the atomic numbers of Tl and Se in the unit cell, respectively. The
grid points are 1.0 and 75 × 75 × 1, respectively.
calculated Еf of the novel 2D Tl2Se3 is − 1.91 eV/atom. The negative Еf
3. Results and discussions indicates that the 2D Tl2Se3 compound is stable and energetically
favorable for the experimental synthesis. Interestingly, the Tl2Se3 has a
Fig. 1(a) shows the top and side views of the relaxed structure of 2D lower Еf than 2D Ga2S3 (− 0.74 eV/atom) that has been experimentally
Tl2Se3. It can be seen that the two-dimensional Tl2Se3 is a hexagonal synthesized [40].

2
X. Hu et al. Vacuum 219 (2024) 112677

Fig. 2. (a) The variation of kl with temperature and (b) cumulative kl with frequency at room temperature.

Fig. 3. (a) The phonon group velocity (vg ), (b) phonon lifetime (τ), (c) percentage contribution of different phonon modes to the kl (percentage), and (d) Grüneisen
parameters (γ) of 2D Tl2Se3.

The lattice thermal conductivity is determined by the formula [26]: illustrates the calculation of kl using the single-mode relaxation time
( )2 approximation (RTA) and the iterative (ITA) method. The kl is 0.28
1∑
kαβ = Cλ,q vαλ,q ταλ,q , (4) W/mK and 0.14 W/mK for the iterative method and RTA solution at
V λ,q
room temperature, respectively. The result is much lower than the
In2Se3 of 1 W/mK at 300 K [21]. Figs. S3(a) and (b) show the scattering
where the primitive cell volume is represented by V, the specific heat rate of Normal (N) and Umklapp (U) process, respectively. It can be seen
capacity is described by Cλ,q , the sound group speed and phonon lifetime that N scattering is dominated system. The RTA method treats both N
are denoted by vαλ,q and ταλ,q , respectively. The calculated kl is normalized and U processes as thermal resistance, resulting in an underestimation of
by multiplying Lc/d for 2D material, in which Lc is the length of unit cell the intrinsic thermal conductivity in the N dominated system, indicating
along c direction, and d is the effective thickness, considering the van ITA can obtain accurate thermal conductivity. The result has been
der Waals radius of atoms in the outermost layer [14,41]. Fig. 2(a) verified in 2D hexagonal structures [42]. The cumulative kl is plotted in

3
X. Hu et al. Vacuum 219 (2024) 112677

Fig. 4. (a) The plotted COHP curve and (b) calculated pCOHP of 2D Tl2Se3, respectively.

Fig. 5. (a) Three-phonon scattering phase space of adsorption and emission process, and (b)–(d) the scattering channel of different acoustic phonon (ZA mode, TA
mode, and LA mode) of 2D Tl2Se3 at room temperature.

Fig. 2(b). It is found that acoustic phonons and Low-Opt phonons below scattering between acoustic modes and Low-Opt modes becomes strong.
2.0 THz dominate in two-dimensional compound Tl2Se3 (87.8 %). As the temperature increases, the phonon lifetime drops, as shown in
Fig. 3 exhibit the key parameters of heat transport properties, con­ Fig. S4(b). The result implies that the scattering between phonon and
taining the phonon group velocity (vg ), phonon lifetime (τ) and Grü­ phonon strengthens with the temperature. Fig. 3(c) illustrates the
neisen parameters (γ). The 2D Tl2Se3 has a low average phonon group contribution of each phonon mode to total kl at different temperatures. It
velocity of about 290 m/s, which is favorable for generating low lattice can be seen that each phonon mode varies little beyond 300 K. The result
thermal conductivity, as depicted in Fig. 3(a). Moreover, the maximum is mainly due to a slight variation in the heat capacity and phonon
vg of the Low-Opt modes reaches about 2 km/s, suggesting that the lifetime with increasing temperature, as shown in Figs. S4(a) and (b). At
contribution of Low-Opt modes to kl con not be ignored. Fig. 3(b) reveals room temperature, the acoustic modes, Low-Opt modes and High-Opt
the τ is predominantly determined by acoustic modes and Low-Opt modes contribute approximately 57 %, 30 %, and 12 % to the total kl .
modes below 2 THz, and it gradually decreases, indicating that the In general, the large Grüneisen parameters γ leads to stronger

4
X. Hu et al. Vacuum 219 (2024) 112677

anharmonicity. As shown in Fig. 3(d), ZA, TA and LA phonon mode Declaration of competing interest
possesses a high value in low frequency region, indicating a strong
anharmonic property. In addition, the Low-Opt modes also has strong The authors declare that they have no known competing financial
anharmonicity within 2 THz, which helps to reduce kl . interests or personal relationships that could have appeared to influence
The strength of chemical bond (K) and atomic mass (M) can further the work reported in this paper.
√̅̅̅̅̅̅̅̅̅̅
reflect the vg , as shown in the formula vg = K/M [43]. Low vg can also
be expected in materials with weaker chemical bonds and higher atomic Data availability
mass. The COHP analysis was conducted using the LOBSTER code in
order to better understand the bonding properties [44]. The positive Data will be made available on request.
value of COHP indicates bonding, while negative value denote
anti-bonding. As shown in Fig. 4(a), due to the negative value of the Acknowledgement
COHP, it indicates that there is an anti-bonding interaction of Se–Tl,
which weakens the strength of the chemical bond. The pCOHP is plotted This work is supported by the National Natural Science Foundation
in Fig. 4(b), and it can be found that the anti-bonding interaction orig­ of China (Grant Nos. 62175265, 61575225).
inates from the 4p orbital of the Se atoms and the 6p orbital of the Tl
atoms. According to the relationship between K and vg , it can be found Appendix A. Supplementary data
that weak K further reduce the phonon group velocity.
To further explore the low intrinsic kl in 2D Tl2Se3. The three-phonon Supplementary data to this article can be found online at https://doi.
scattering phase space of the adsorption process (P+ org/10.1016/j.vacuum.2023.112677.
3 ) and emission
process (P−3 ) are presented in Fig. 5(a). The absorption channels are
dominated below 2 THz compared with the emission process. Specif­ References
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