Prediction of Mechanical, Electronic and Optical Properties of Monolayer 1T Si-dichalcogenides via First-

principles Theory

Nguyen Hoang Linha, Tran The Quangb, Nguyen Minh Sona, Vuong Van Thanha, Do Van Truonga,
a
School of Mechanical Engineering, Hanoi University of Science and Technology, Hanoi 100000, Vietnam
b
Faculty of Technology, Thai Binh University, Thai Binh 410000, Vietnam

 Corresponding author: truong.dovan@hust.edu.vn

Em nghĩ là bỏ từ này đi vì mình kiểm tra tính ổn định của các vật liệu;

Abstract Còn vật liệu có mô đun đàn hồi nhỏ => có tính flexible

This study utilizes first-principles calculations to predict the mechanical, electronic, and optical properties of 1T Si-

dichalcogenides (SiX2; X= S, Se, Te). The results of dynamic and static stability calculations demonstrate the high
câu này em thấy nó hơi cảm tính
stability and flexible mechanical properties of all three structures, with superior tensile strength compared to typical

2D structures. Furthermore, we employ a hybrid functional method to investigate the materials’ energy band structures

and electronic configuration. Our findings indicate that while 1T-SiS2 and 1T-SiSe2 structures are semiconductors that
Câu này em cũng thấy ko rõ nghĩa, ý ở đây là tính chất điện tử của các vật liệu này được điều chỉnh bởi biến dạng
can be controlled under mechanical strain, 1T-SiTe2 expresses as a metallic material at all states. The high absorption

light coefficient of 1T-SiX2 indicates polarization in the ultraviolet and sensitivity under strain, revealing the potential

for application in nanoelectronics and optical devices. Overall, the study enhances our understanding of the properties

of 1T-SnX2 structures and highlights their potential for future technological applications.

Keywords: Optical properties, Energy band structures, Mechanical strain, Dichalcogenides monolayers, Frist-

principles;

1. Introduction mechanical and physical

Two-dimensional materials (2D) have gained significant attention due to their unique physical properties, including

flexible mechanical properties (Bertolazzi et al., 2011, Thanh et al., 2018, Wei et al., 2014), direct-to-indirect band

gap transition (Erkensten et al., 2021, Lezama et al., 2015, Wang Luqing et al., 2014), excitons in multi-valley (Geim,

2009), charged particles with highly mobile (Naseri et al., 2019, Phuc et al., 2021, Tuan et al., 2021), photocatalytic

(Yousefi et al., 2019, Yousefi et al., 2021). These properties have made them highly useful in electronic and
Experimentally,
optoelectronic devices (Huo et al., 2015, Somaiya et al., 2021, Wang Y. et al., 2018). Theoretically, 2D materials can

be fabricated by exfoliation from bulk structures (Huo et al., 2015, Moss, 2022, Yuan et al., 2016). Graphene was the

first 2D material to be prepared by exfoliation from bulk structures (Novoselov et al., 2004), followed by the

discoveries of other materials such as Janus (Phuc et al., 2021, Yang et al., 2019), black phosphorene (Wei et al.,

Chỉ thêm tên vật liệu Janus cụ thể là gì

?
2014), monochalcogenides (Hanakata et al., 2016, Hu et al., 2016, Xu L. et al., 2017), transition metal dichalcogenides

(TMDs) (Bertolazzi et al., 2011, Blundo et al., 2020, Kandemir et al., 2017, Park et al., 2016, Thanh et al., 2022),

oxides (Yousefi et al., 2021, Yousefi et al., 2021). The emergence of 2D materials has been a breakthrough due to

their unique properties compared to their bulk counterparts.

Transition metal dichalcogenide structures demonstrated that have many potential applications in nanoelectronics,

optical devices, and green energy (Bohayra et al., 2017, Kandemir et al., 2017, Yousefi et al., 2017). Monolayer SnTe 2

at the semimetal phase has ultralow lattice thermal conductivity and excellent electromechanical properties, making

it a brightness candidate for thermal-electric application (Wang Y et al., 2019). Thanks to their possession of a huge

exciton binding energy along with a controllable emission spectrum, single-layer MoS2 materials have been of interest

in applications for nano-scale optoelectronic devices based on strong exciton-plasmon interaction (Li et al., 2017).

The monolayer structure 1T-SiX2 (X = S, Se, or Te) is one of the common materials of the metal group IV-A

chalcogenides. Based on the calculated results of the phonon spectrum through the density functional theory (DFT),

recent studies have shown that the 1T structure of Si-chalcogenides possesses high stability (Kandemir et al., 2017,

Naseri et al., 2019). In the experiment, the 1T-SiS2 layer structure has been successfully synthesized by laser heating

with the S and the Si at 1300-1700K (Wang Y. et al., 2018). The SnSe2 thin film with 20 nm thick also has been

successfully fabricated by the sputtering method (Hien et al., 2019). Thus, the existence of the 1T-SiX 2 material group

has been confirmed by these theoretical and experimental results. These important bases have inspired scientists to

conduct further research, and hopefully discover interesting properties that bulk materials do not possess.

Recently, the mechanical, electronic and optical properties of 1T-SiX2 materials have been gradually studied. The

band gaps of two structures 1T-SiS2 and 1T-SiSe2 were demonstrated to change under the biaxial strain (εbia = ± 6%)

(Naseri et al., 2019). Energy band structure of 1T-SiS2/WSe2 layered structure could modulate under the strain and

the external electric field (Guan et al., 2020). Thermal conductivity and thermoelectric efficiency have been revealed

through phonon coupled scattering and showed the high applicability of two structures 1T-SiS2 and 1T-SiSe2 in

manufacturing the high-efficiency thermoelectric power generators that convert waste heat into electricity (Bera et al.,

2021). The obtained results have confirmed that the material has excellent transparency to low-energy light, absorbing

and reflecting high-energy light, and shows controllable optical and electronic properties through the biaxial and z-

uniaxial strains (Chen et al., 2021). Based on the Perdew-Burke-Ernzerh (PBE) exchange potential functional,
chữ 2 nhỏ ở dưới

(Kandemir et al., 2017) have determined the 1T-SiTe2 structure as metallic, and also found out the physical properties

of the stacking formations of the vertical 1T-SiTe2 and β-SiTe2. In addition, the thermoelectric and electronic

properties of the 1T-SiTe2 structure at the small strain (ε = ± 5%) have been discovered, where they possess the
ultralow lattice thermal conductivity (Wang Y et al., 2019). Thus, although there have been quite a few studies

focusing on the properties of 1T-SiX2, the mechanical properties have not been mentioned. Moreover, there has been

no systematic investigation into the electronic and optical properties of these materials, as well as the impact of

mechanical strain on these properties.

In this study, we use first-principles calculations to evaluate the mechanical properties, electronic and optical

properties of 1T-SiX2 (X = S, Se, or Te) materials. The focus is put on the effects of mechanical strain in the uniaxial

and biaxial directions on the electronic and optical properties of the materials. Firstly, we aim to elucidate how these

materials respond and adapt to mechanical strain, and how such strain-induced changes affect their electronic and

optical properties. Secondly, our research investigates the potential to modulate the electronic and optical properties

of these materials by mechanical strain. Finally, based on the complex relationship between mechanical strain and the

electronic and optical behavior of the 1T-SiX2 monolayer, possible practical applications in electronic and

optoelectronic devices are gradually revealed. To achieve our objectives, we utilize density functional theory (DFT)

calculations and outlined a detailed simulation procedure in Section 2. Section 3.1 focuses on the optimized structure

and stability of the models, while Section 3.2 addresses the mechanical, electronic, and optical. In Section 3.3, we

study the impact of mechanical strain on the electronic and optical properties. To conclude, the obtained results are

summarized in Section 4.

2. Computational method

The structure of monolayer 1T-SiX2 materials (X = S, Se, Te) is shown in Fig. 1. To best simulate the structure of 2D

materials, the vacuum region of 30 Å was set in the z-direction of the model (Thanh et al., 2019). All calculations

were performed by the first-principles method (Morales et al., 2013) based on density functional theory (DFT) through

Quantum Espresso software (Giannozzi et al., 2009). Vanderbilt pseudopotentials (USSP) (Vanderbilt, 1990) were

used to describe the interaction between electrons with exchange-correlation energies determined by using generalized

gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) functional (Becke, 1988, Perdew et al., 1997). The

plane wave-functions were investigated in the range of a minimum energy threshold about 60 Ry and an energy

threshold for charge density of 720 Ry (Thanh et al., 2020). The k-point grid in the Brillouin region was selected as

15×15×1 by the Monkhorst-Pack method (Monkhorst et al., 1976).

To ensure an accurate evaluation of the electronic properties of the structures, we performed calculations on both PBE

and HSE (Heyd–Scuseria–Ernzerhof) functionals. The PBE functional is not only known for its fast calculating speed

but also produces a low electronic structure, while the HSE functional produces results closer to experimental values

(Heyd et al., 2003). In addition, we also used the Wannier90 package to calibrate and interpolate the band structure
(Mostofi et al., 2014). The k-point mesh in the dielectric function calculation was selected as 36×36×1. The material

structure was equilibrated by the Broyden-Fletcher-Goldfarb-Shanno (BFGS) minimum energy method with the stress

condition less than 5.10-2 GPa, the force condition was set less than 10-6 Ry/au at temperature of 0K (Broyden, 1969,

Fletcher, 1970, Shanno, 1970).

3. Results and discussions

3.1. Structure optimization and stability of 1T-SiX2 monolayer

In this section, we investigated the properties of three different 1T-SiX2 structures, where X represents S, Se, and Te

atoms, as depicted in Fig. 1. Table 1 shows the optimized lattice parameters, a and h, for these structures, which are

also consistent with the results in some previous studies (Bera et al., 2021, Guan et al., 2020, MingJia, 2021, Wang Y

et al., 2019). The lattice constants of 1T-SiX2 gradually increase in the order of 1T-SiS2 < 1T-SiSe2 < 1T-SiTe2, due

to the growth in the mass and size of the chalcogen X atoms when moving from S to Se to Te. Moreover, the thickness

h of the 1T-SiX2 structures also increases in the same order.

To assess the stability of these structures, we used two criterias: dynamic stability and mechanical stability. The

phonon spectrum of the 1T structure includes nine modes of vibration around the Γ point, including three modes of

acoustic vibration in the low-frequency region and six modes of light vibration in the high-frequency region, as shown

in Fig. 2. Our results show that the oscillation frequency decreases owing to the increasing atomic mass of the

chalcogenide elements, which is expected, since phonon scattering primarily depends on the atomic mass (Molina-

Sánchez et al., 2011). The maximum frequency of the oscillation modes for 1T-SiS 2, 1T-SiSe2, and 1T-SiTe2 are 483

cm-1, 426 cm-1, and 300 cm-1, respectively. Overall, the oscillation frequency of 1T-SiS2 is the highest throughout the

Brillouin zone. All three structures simultaneously exhibit a high stability, as there are no negative frequencies in the

Brillouin zone, which is consistent with previous studies (Bera et al., 2021, Cui et al., 2021, Kandemir et al., 2017).

Furthermore, we have assessed the mechanical stability of the structures by calculating the elastic constants. Since the

1T-SiX2 structures have a hexagonal lattice structure, only two independent elastic constant components, C11 and C12,

need to be calculated. The other elastic constants can be determined based on the relationships C11 = C22 and C66 =

(C11-C12)/2 (Milman et al., 2001). Using the Thermo_pw.x algorithm (Dal Corso, 2016), we determined the elastic

constants are listed in Table 1. Through Born’s criteria (Mouhat et al., 2014), our results indicate that C11 > |C12| > 0

and C66 > 0, confirming the stability of the material structures.

Therefore, based on the dynamic and mechanical stability analysis, we confirmed the stability of 1T-SiX 2 structures.

These results provide a solid foundation for further investigations into other properties of these materials such as

mechanical, electronic and optical properties of 1T-SiX2 monolayer model.

3.2. Mechanical, electronic and optical properties of 1T-SiX2 monolayer

3.2.1. Mechanical properties

In order to assess the symmetry of the crystal lattice, we utilized equations (1) and (2) (Wang L. et al., 2015) to

calculate Young’s modulus and Poisson’s ratio on the tensile angle. Since the structures studied are two-dimension,

Young’s modulus and Poisson’s ratio only rely on the elastic constants C11, C12, C22, and C66.
thường ký hiệu góc
theta,

C11 C22 - C212

E()=
2C12 C66 - C11 C22 + C212 2 2 (1)
C11 s4 + C22 c4 - sc
C66

C11 C22 - C212 2 2

C11 (s4 + c4 ) - C12 +C22 - sc
C66
υ()= (2)
2C12 C66 - C11 C22 + C212 2 2
C11 s4 +C22 c4 - sc
C66

where  is the angle between the tensile strain and the x-direction, s = sin(), c= cos() and Cij are the elastic constants

obtained from the first-principles calculations through the Thermo-pw.x algorithm (Dal Corso, 2016).

Fig. 3 illustrates the polar diagrams of Young’s modulus and Poisson’s ratio for the three monolayer 1T-SiX 2

structures. The results indicate that these parameters depend on the symmetry of the lattice. As all three 1T structures

possess C11=C22, they exhibit isotropic elastic properties, and the polar diagrams of elastic modulus and Poisson ratio

are circular shapes. Moreover, the Young’s modulus of 1T-SiS2, 1T-SiSe2, and 1T-SiTe2 are relatively small, with

values of 107.33 N.m-1, 86.68 N.m-1, and 16.67 N.m-1, respectively. Although the Young’s modulus of 1T-SiTe2 is

several times smaller than that of 1T-SiS2 and 1T-SiSe2, but its Poisson’s ratio is the largest among the three structures

with υ=0.827. These results confirm that the mechanical properties of 1T-SiTe2 are more flexible than the remaining

materials. Compared to common 2D material families such as 1T-SiO2 (119,667 N.m-1) (Qu et al., 2019), MoS2 (114.5

N.m-1) (Xiong et al., 2015), h-BN (258 N.m-1) (Lee et al., 2008), and graphene (340 ±50 N.m-1) (Le Page et al., 2002),

the 1T-SiX2 structures exhibit flexible mechanical properties with large strain.

In terms of the mechanical strength of 1T structures, tensile strain is performed by changing the dimension of unit cell.

Fig. 4 shows the relationships between stress and strain in the uniaxial and biaxial directions. The obtained results
 Đoạn này em nghĩ bỏ dòng này

Vì trên mình tính C11= C22 => đẳng hướng rùi , để nó bị confict nhau

revealed that these materials have anisotropic behavior which differs in distinct directions, even with the same strain.

The 1T-SiS2 structure exhibits higher anisotropy compared to 1T-SiSe2 and 1T-SiTe2 structures. To clarify this, we

calculated the ionicity I based on Pauling’s equation (3) (Catlow et al., 1983, Hind et al., 1980).

2
Dùng chỉ số I, => độ bền của vật liệu cao; chứ ko dùng để χSi - χX
chỉ tính dị hướng, đoạn này em nghĩ bỏ ; I để giải thích vật I =1 - exp - (3)
liệu nào có độ bền cao hơn
4

here χSi and χX are the electronegativities of Si and the chalcogenide elements (S, Se, Te), respectively. The ionicity

values (I) of 1T-SiS2, 1T-SiSe2, and 1T-SiTe2 are 10.91, 10.02, and 1.00, respectively. These data confirm that 1T-

SiS2 has high anisotropy and strong bonding. The bonding strength of 1T-SiS2 is more difficult to break compared to

the two remaining materials as well as some other ones, such as Mo 2P (Bohayra et al., 2017) and ZrO2 (Guo et al.,

2016). This assertion is reinforced by the ideal strengths listed in Table 2 and depicted in Fig. 4, where the ideal

strength of 1T-SiS2 is highest in all directions, followed by that of 1T-SiSe2 and 1T-SiTe2. Generally, the critical

stresses of the material group are quite high when compared to other 2D materials, such as α'-4H Brophenene (8.99

N.m-1) (Mohammadi et al., 2021), Phosphorene (7.29 N.m-1) (Liu et al., 2019), Stenene (4.0 N.m-1) (Shi et al., 2017),

Antimone (3.38 N.m-1) (Liu et al., 2019), and 1T'-MoTe2 (5.8 N.m-1) (Mortazavi et al., 2018).

Furthermore, we have evaluated the strength of 1T-SiX2 based on the cohesive energy. This energy for the 1T-SiX2

structure is calculated by the following equation (Kan et al., 2014):

nEX + mESi - Etot

Ecoh = (4)
n+m

where EX and ESi are the energies of single atoms Si and X, respectively; Etot is the equilibrium energy of the system.

n and m are the atom number Si and X in unit cell, respectively. The cohesive energy order of the 1T-SiX 2 structures

is found to be 4.73 eV/atom for 1T-SiS2, 3.60 eV/atom and 3.48 eV/atom for 1T-SiSe2 and 1T-SiTe2, respectively.

These values demonstrate that the strength of the 1T-SiX2 structures is higher than that of several materials such as

CaSi (3.07 eV/atom) (Wang Y. et al., 2018), γ-SiAs (3.62 eV/atom) (Wang X. et al., 2019), and GeS (3.12 eV/atom)

(Le et al., 2019).

To determine the critical bond length between the atoms, we have calculated the critical strain and stress. Fig. 5

illustrates the relationship between the strain and atomic bond length of the three structures. In general, the bond length

of X1-X2 (showed in Fig. 1) is larger than that of Si-X1 and Si-X2. Under the uniaxial strain along x-direction (εxx), the

bond length between two atoms X1-X2 and Si-X1 tends to increase, while the bond length of Si-X2 shows the decrease.

Remarkably, the Si-X1 bond length in all three structures increases significantly. Under the biaxial strain (εbia), the

bond length of Si-X1 tends to decrease, while those of Si-X2 and X1-X2 have an opposite trend. Finally, under the

Mình ko xét X1-X2 là chiều dài liên kết; chỉ là khoảng cách giữa 2 nguyên tử
uniaxial strain along y-direction (εyy), the bond lengths X1-X2 and Si-X1 still remain, while that of Si-X2 increases

dramatically. The bond length in the x-direction undergoes the most significant change among the three tensile strains.

The critical stress and strain in the x-direction are larger than that of other directions, indicating that the anisotropy in

the x-direction of the materials is the largest.

Cả câu này em nghĩ ko cần.
3.2.2. Electronics properties

In order to clarify the electronic properties of 1T-SiX2 structures, we have calculated energy band structures based on

DFT. Fig. 6 illustrates energy band structures of 1T-SiX2 in equilibrium, calculated using PBE and HSE exchange-

correlation potentials with the GGA approximation function. The energy band structures calculated using PBE and

HSE functionals are quite similar (Nguyen et al., 2020). With regard to PBE functional, the band gaps of 1T-SiS 2, 1T-

SiSe2, and 1T-SiTe2 are 1.33 eV, 0.45 eV, and 0 eV, respectively, while those calculated with the HSE functional are

2.22 eV, 1.16 eV, and 0 eV, respectively. These results are consistent with previous studies (Bera et al., 2021, Guan

et al., 2020, Naseri et al., 2019, Somaiya et al., 2021, Wang Y et al., 2019), as shown in Table 3. We have observed

that 1T-SiS2 and 1T-SiSe2 structures exhibit indirect semiconductor properties with the conduction band minimum

(CBM) located at the Γ point and the valence band maximum (VBM) situated in the M - Γ path. On the other hand,

the 1T-SiTe2 material demonstrates metallic properties with zero band gap due to the overlapping of the valence and

conduction bands (Dresselhaus et al., 2007).

using GGA+ HSE

3.2.3. Optical properties

The optical properties of the 1T-SiX2 structures are calculated based on DFT by using the HSE exchange-correlation

potential functional. The dielectric function, which is one of the key optical characteristics, is defined as

ε(ω)=ε (ω)+iε (ω) where ε1 , ε2 are the real and imaginary parts, respectively. Here, ε1 is obtained from the Kramer–

Kronig transformation and ε2 is found from the occupied and unoccupied states based on Fermi’s distribution function

(Gajdoš et al., 2006, Karazhanov et al., 2007).

4π2 e2
ε (ω)= 〈knσ pi kn' σ〉 〈kn' σ pj knσ〉 ⨉ fkn (1-fkn' )δ(Ekn' -Ekn -ℏω) (5)
Vm2 ω2
nn' σ

∞
2P ω'ε2 (ω')
ε (ω)=1+ d ω' (6)
π 0 ω'2 -ω2

In equations (5) and (6), ω is the angular frequency of a quantum of light energy, m is the electron mass, e is elementary

charge, unit cell volume V, momentum operator p, |knp⟩ is the wave function of the propagation in the crystal lattice,

and Fermi’s distribution function is represented by fkn. In this study, we have investigated the polarized light parallel

to the x, y and z axes, with the photon energy range from 0 eV to 10 eV. Fig. 7 depicts the distributions of the real
ε (ω) and imaginary ε (ω) parts of the dielectric function in the equilibrium. The dielectric function gained is

distributed as the function of the photon energy. For the in-plane direction, the real and imaginary parts of all three

structures have the approximately maximum value, but they are distributed at different energy levels. The structures

1T-SiS2 and 1T-SiSe2 have the largest values of the real and imaginary parts in the ultraviolet light region, while the

1T-SiTe2 has the largest values in the visible light region. In the case of the out-of-plane direction, the distributions of

the maximum values of all three structures are similar, they are all located in the ultraviolet region. The 1T-SiS 2

structure has the largest real and imaginary parts, about 30% higher than the other structures. The above results predict

that the light absorption coefficient in the visible light region is most polarized for the 1T-SiTe 2 structure because this

structure has the largest value of the dielectric function near the visible light region. In addition, from the dielectric

function, it can be predicted that the absorption coefficient of the 1T-SiS2 structure is the largest, and exhibits strong

absorption properties in the ultraviolet region.

From the results obtained for the real and imaginary parts of the dielectric function, the optical absorption coefficient

is discovered as (Saha et al., 2000, Yang et al., 2019):

1
√2 2
α(ω)= ω ε1 (ω)2 +ε2 (ω)2 - ε1 (ω) (7)
c

Fig. 8 illustrates the results of the absorption coefficients in the in-plane and out-of-plane directions in the equilibrium.

Generally, the absorption coefficient of three 1T structures decreases gradually when X is corresponding S, Si and Te.

The absorption coefficient in the out-of-plane is higher than that in the in-plane, and the absorption coefficient in the

ultraviolet light region is the largest one. The maximum absorption coefficient of the structures in the in-plane

direction is 74.83 (1x105 cm-1) for 1T-SiS2, 52.33 (1x105 cm-1) for 1T-SiSe2, 40.35 (1x105 cm-1) for 1T- SiTe2, therein

the absorption coefficient of 1T-SiS2 is 42% and 84% higher than that of 1T-SiS2 and 1T-SiSe2, respecitvely. The

absorption coefficient of the 1T-SiX2 structures is smaller than that of MoSeTe (1x106 cm-1) (Yang et al., 2019), SnTe

(1x106 cm-1) (Fatahi et al., 2020), but is larger than that of β-GeSe (12x105 cm-1) (Xu Y. et al., 2020). For the out-of-

plane direction, the absorption coefficient is many times higher than that of the in-plane direction. The light absorption

coefficient of the 1T-SiS2 structure is the largest in all three structures. Besides, 1T-SiS2 structure exhibits strong light

absorption in the ultraviolet region because the distribution of the real and imaginary parts of the dielectric function

has the largest value in this region.

3.3. Effect of mechanical strain on electronic and optical properties of monolayer 1T-SiX 2

3.3.1. Electronic properties under strain

a, Energy band structure of 1T-SiS2 under the uniaxial strain

In this section, we have investigated the energy band structure of the monolayer 1T-SiX2 at several strains. In the

equilibrium state and under the biaxial strain, the crystal lattice is a hexagonal inversion symmetry, the Brillouin zone

is taken in the order M – Γ – K – M path. Under the uniaxial strain as εxx or εyy, the inversion symmetry is broken, the

Brillouin zone is taken in the order M – Γ – M’ – K’ – Γ – K path to ensure generality. In Fig. 9 (a), we have observed

that the energy band structure of 1T-SiS2 has the lowest point of the conduction band located at the M (M’) point, the

highest point of the valence band located in the M – Γ (Γ – M’) path. This material exhibits indirect semiconductor

properties with the energy gap of 2.22 eV. Under the uniaxial strain along x-direction (εxx), the energy bands are

altered, with the lowest point of the conduction band occurring at the M point and the highest point of the valence

band moving around the Γ point. Especially, at εxx = 0.26, the highest point of the valence band appears at the Γ point.

In contrast, in terms of uniaxial strain along y-direction (εyy) in Fig. 9 (b), the lowest point of the conduction band still

remains at the M point, and the highest point of the valence band only locates in the Γ – M path. In general, under the

strain, the band gap of 1T-SiS2 tends to decrease and the distribution of the lowest point of CBM and the highest point

of VBM depends on the strain direction. The altering distribution of energy bands is explained by the change of the

structural lattice making the inverse space no longer symmetric.

b, Energy band structures of 1T-SiS2 under the biaxial strain

Fig. 10 shows the energy band structures of 1T-SiS2 under the biaxial strain (εbia). The results show that the lowest

point of the conduction band always locates at the Γ point, and the highest point of the valence band can be distributed

either in the M – Γ path or in the Γ – K path. Especially, at the large strains, the highest point of the valence band can

be simultaneously distributed on the M – Γ, and Γ – K path.

c, Energy band structures of 1T-SiSe2 under the uniaxial strain

Fig. 11 exhibits the energy band structures of 1T-SiSe2 under the uniaxial strain along x (εxx) and y directions (εyy).

The 1T-SiSe2 structure remains the indirect semiconductor properties during straining. Similar to the 1T-SiS 2, in the

uniaxial strain along x-direction (εxx), the lowest point of the conduction band is at the M’ point and the highest point

of the valence band is distributed in the M – Γ path. At the large strains such as εxx = 0.16 and εxx = 0.26, the two

highest points of the conduction band appear at the Γ point. With regard to the uniaxial strain along y-direction (εyy),
the lowest point of the conduction band is always distributed at the M point, and the highest point of the valence band

locates in the Γ – M’ path.

d, Energy band structures of 1T-SiSe2 under the biaxial strain

Fig. 12 describes the effect of the biaxial strain (εbia) on the energy band structure of 1T-SiSe2. The results obtained

show that the energy band structure of 1T-SiSe2 is changed under the biaxial strain (εbia). Generally, the band gap is

gradually narrowed with increasing the biaxial strain (εbia). The lowest point of the conduction band and the highest

point of the valence band also change in this case. In the strain range from εbia = 0.00 to 0.10, the lowest point of the

conduction band is always at the M point, and the highest point of the valence band is distributed in the M – Γ path.

However, at the large strain, from εbia = 0.12 to εbia = 0.16, the lowest point of the conduction band moves from the M

point to the Γ point, and the highest point of the valence band is in the Γ – K path. Especially, at the strain of ε bia =

0.16, the highest point of the conduction band is distributed in two M – Γ and Γ – K paths.

e, Band structure of 1T-SiTe2 under the uniaxial strain

Fig. 13 presents the energy band structures of 1T-SiTe2 under the strain in the different directions. It can be seen that

the energy band structure of the 1T-SiTe2 structure insignificantly changes, and still possesses the properties of metal

under the strain. At the different strain levels, the energy bands are changed, but the band gap remains at zero.

The band gaps of the 1T monolayer structures are determined by analyzing the energy band structures and identifying

the coordinates of the lowest point of the conduction band and the highest point of the valence band. It is important to

note that the position of the highest point of the valence band minimum is always set to 0, meaning that the band gap

solely depends on the lowest point of the conduction band maximum (Nguyen et al., 2020). The effect of strain on the

band gap is illustrated in Fig. 14. The band gaps of 1T-SiS2 and 1T-SiSe2 are affected by strain, but the band gap of

1T-SiTe2 remains unchanged and retains its metal properties. Under uniaxial strain along x-direction (εxx), the band

gap of 1T-SiS2 gradually decreases, while that of 1T-SiSe2 solely decreases at small strains. The smallest band gap of

1T-SiS2 is observed at the strain εxx = 0.26, which has plummeted by 31% compared to the equilibrium state. Similarly,

for 1T-SiSe2, the band gap value of 0.51 eV is observed at the strain εxx = 0.08, which is down by 56% compared to

the equilibrium. Under uniaxial strain along y-direction (εyy), the band gap of 1T-SiS2 decreases slowly, while that of

1T-SiSe2 decreases sharply and immediately increases slightly at large strains. The smallest values of the band gaps

for 1T-SiS2 and 1T-SiSe2 belong at εyy = 0.08 (1.78 eV) and εyy = 0.10 (0.46 eV), respectively. The maximum value

of the band gap for 1T-SiS2 is observed at εbia = 0.06, which is 2.40 eV (up 8.5% compared to the equilibrium), and

the minimum value is observed at εbia = 0.18, which is 0.83 eV (down 62% compared to the equilibrium). For 1T-
SiSe2, the maximum value of the energy gaps occurs later, at εbia = 0.08, where the band gap has a value of 1.4 eV (up

20% compared to the equilibrium), and the minimum value of 0.22 eV (declining about 81% compared to the

equilibrium). In conclusion, the mechanical strain significantly affects the band gap of these structures.

3.3.2. Optical properties under strain

To understand the effect of strain on the optical properties of 1T-SiX2, we have calculated the light absorption

coefficients of the structures at several strains.

a, For the 1T-SiS2 structure

Fig. 15 presents the effect of the uniaxial strain along x (εxx) and y directions (εyy) on the light absorption coefficient

of 1T-SiS2. Generally, under the uniaxial strains, the light absorption coefficient changes insignificantly in the visible

light region, but adjusting clearly in the ultraviolet light region from 6 eV to 10 eV. Under the uniaxial strain along x-

direction (εxx), the light absorption coefficient αxx gradually increases in the range from 6 eV to 8 eV, then decreasing

with the growth of strain. In contrast, the light absorption coefficients in both y and z-direction decrease with the

increase of strain. The uniaxial strain along y-direction (εyy) makes the light absorption coefficient increasing in the

range from 4 eV to 8 eV, then decreasing. Hence, the light absorption coefficients in the both x and z-direction decrease

with the growth of strain. Besides, the peak of absorption coefficient decreases about 1 eV, as the band gap of tensile

strain also decline by the same one.

Fig. 16 shows the effect of the biaxial strain (εbia) on the light absorption coefficient of 1T-SiS2. In this case, the light

absorption coefficient generally decreases under the strain. In the small light-energy range, the light absorption

coefficient changes slightly, but the coefficient sharply adjusts in the range from 8 eV to 10 eV. The light absorption

coefficient under biaxial strain (εbia) tends to reduce. At the equilibrium, the 1T-SiS2 has the absorption coefficient of

74.83 (x105 cm-1), and the coefficient reduces about 16% at εbia = 0.06. The effect of the biaxial strain (εbia) on the

light absorption coefficient is most obvious in the range from 8 eV to 10 eV, because the dielectric function distribution

of the material changes suddenly in this region.

b, For the 1T-SiSe2 structure

Fig. 17 shows the effect of the uniaxial strain along x (εxx) and y directions (εyy) on the light absorption coefficient of

1T-SiSe2. The results show that the strain in both the x and y directions affects directly the light absorption coefficient

in three directions. For the uniaxial strain along x-direction (εxx), the light absorption coefficient of the y and z

directions decreases, while the absorption coefficient in the x-direction increases. In contrast, the uniaxial strain along
y-direction (εyy) causes the light absorption coefficient of the y direction to increase, and decrease the absorption

coefficient in the x and z directions.

Fig. 18 shows the effect of the biaxial strain (εbia) on the light absorption coefficient of 1T-SiSe2. In general, the biaxial

strain (εbia) causes the increase of light absorption coefficient of the x and y directions. The light absorption coefficient

decreases with decreasing the strain. It is easy to see that the 1T-SiSe2 exhibits the strong light absorption in the

ultraviolet region, since the dielectric function is mainly distributed in this region.

c, For the 1T-SiTe2 structure

Fig. 19 shows the effect of the uniaxial strain along x (εxx) and y directions (εyy) on the light absorption coefficient of

1T-SiTe2. The results show the light absorption in the visible light region of 1T-SiTe2 is more than that of the two

structures 1T-SiS2 and 1T-SiSe2. Under the uniaxial strain along x-direction (εxx), the light absorption coefficient in

the y direction increases, whilst it decreases under the uniaxial strain along y-direction (εyy). Similarly to the absorption

coefficient in the x-direction, the light absorption coefficient is improved under the strain εyy but decreased under the

tensile strain along x-direction (εxx). Unlike the two absorption coefficients in the x and y directions, the absorption

coefficient in the z-direction almost unchanges under the strain.

The effect of the biaxial strain (εbia) on the light absorption coefficient of 1T-SiTe2 is shown in Fig. 20. The results

depict the light absorption coefficient in the x and y directions increases in the range from 4 eV to 6 eV, and then

decreasing. Besides, the light absorption coefficient of the z-direction is significantly improved in the visible light

region. The results all show that the 1T-SiTe2 exhibits strong light absorption in the visible light region, and can be

improved by the mechanical strain.

4. Conclusions

In this paper, we present predictions of the mechanical, electronic, and optical properties of monolayer 1T-SiX 2 using

DFT. The results obtained show that the intricate relationship between external mechanical strain and the

optoelectronic behavior of materials. This mechanism is crucial for modulating the electronic and optical properties

of 1T-SiX2 in practical applications. Furthermore, we have achieved some interesting findings. The 1T-SiX2 structures

exhibit considerable strain tolerance and flexible mechanical properties. Under mechanical strain, the band gap of 1T-

SiSe2 shows a significant decrease of approximately 81%, indicating its sensitivity to external mechanical strain, while

1T-SiTe2 retains metallic properties. We also observed that the maximum light absorption coefficient occurs in the

UV region, with α(ω) ~80 (×105 cm-1). Absorption coefficient ability is enhanced and clarified with increasing strain.
Overall, due to their unique mechanical, electronic, and optical properties, these 2D materials hold promising

applications in the field of semiconducting nanodevices and optical devices.

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