Biaxial Compressive Strain Research Articles

The impact of mechanical strain on magnetic and structural properties of 2D materials: A Monte Carlo study.

The inherent flexibility of two-dimensional (2D) materials allows for efficient manipulation of their physical properties through strain application, which is essential for the development of advanced nanoscale devices. This study aimed to understand the impact of mechanical strain on the magnetic properties of two-dimensional (2D) materials using Monte Carlo simulations. The effects of several strain states on the magnetic properties were investigated using the Lennard-Jones potential and bond length-dependent exchange interactions. The key parameters analyzed include the Lindemann coefficient, radial distribution function, and magnetization in relation to temperature and magnetic field. The results indicate that applying biaxial tensile strain generally reduces the critical temperature (Tc). In contrast, the biaxial compressive strain increased Tc within the elastic range, but decreased at higher strain levels. Both compressive and tensile strains significantly influence the ferromagnetic properties and structural ordering, as evidenced by magnetization hysteresis. Notably, pure shear strain did not induce disorder, leaving the magnetization unaffected. In addition, our findings suggest the potential of domain-formation mechanisms. This study provides comprehensive insights into the influence of mechanical strain on the magnetic behavior and structural integrity of 2D materials, offering valuable guidance for future research and advanced material design applications.

Unveiling the tunable electronic, optoelectronic, and strain-sensitive gas sensing properties of Janus ZrBrCl: Insights from DFT study

Janus monolayers materials exhibit extraordinary physical and chemical properties because of crystal field changes caused by their asymmetric structures. Here, we investigate the electronic, switching, optoelectronic, and strain-sensitive gas-sensing properties of a Janus ZrBrCl monolayer via density-functional theory and the nonequilibrium Green’s function methods. The electronic properties can be tuned by applying biaxial strain and electric fields. In particular, the band gap can be changed from indirect to direct via applied a + 8 % biaxial tensile strain. It can be transformed from a semiconductor to a metal with an applied −14 % biaxial compressive strain, with a 1011 switching ratio. In addition, a biaxial strain and an electric field can modulate visible light absorption and photocurrents. Under a −12 % biaxial compressive strain, the absorption coefficient increased to 5.26 × 105 cm−1 from the intrinsic 4.08 × 105 cm−1. Across biaxial strains from −4% to + 4 %, the photocurrent density peak displayed red and blue shifts, respectively, with increasing tensile and compressive strains. NH3, NO2, and NO physically adsorb on the Br side of the ZrBrCl monolayer. Maximum gas sensitivity values of a ZrBrCl sensor are 52 % in the zigzag direction and 21 % in the armchair direction. After application of the −14 % biaxial strain, the maximum values respectively increased to 76 % and 179 %. The biaxial compressive strain-sensitive gas-sensing properties are driven by changes in the electrostatic potential difference between the Br and Cl surfaces. These findings indicate promising candidate materials for high-performance switching and optoelectronic devices, and also provide a strategy for improved gas sensors.

Strain engineering of the structural, electronic, and optical properties of phosphorene‐like ZnS ceramic nanolayers: Density functional theory study

AbstractStrain engineering is a powerful technique for controlling the performance of semiconductor ceramic systems. In this article, the effect of strain engineering, specifically biaxial compressive and tensile strains, on the bonding characteristics, structure, electronic, and optical properties of nonplanar phosphorene‐like (NPP) ZnS ceramic nanolayers was investigated using density functional theory. It was observed that this ceramic exhibits greater stability under significant tensile strains. The structural stability of NPP‐ZnS ceramic, both with and without biaxial strain, was confirmed by its negative formation energy. Biaxial strain strongly influences the electronic band structure of NPP‐ZnS ceramic nanolayers, leading to a transformation from a direct band gap to an indirect gap under tensile strain. Additionally, the bandgap decreases under compressive strain, while it slightly increases under tensile strain. Various optical properties, including refractive index, extinction coefficient, absorption, reflectivity, optical conductivity, and optical susceptibility, were calculated. Biaxial compressive and tensile strains alter the optical properties, shifting them to higher or lower frequencies. NPP‐ZnS ceramic nanolayers exhibit high optical absorption in the UV range, which can be further enhanced by biaxial strain. Furthermore, under increasing compressive strain, the absorption edge moves toward higher energies. This improvement in optical absorption expands the potential applications of NPP‐ZnS ceramic nanolayers in optoelectronic devices.

Electronic and transport properties of 2D α-AsP/α-AsP van der Waals homojunction: A first principle study

Abstract Following the successful experimental synthesis of α-AsP materials, we design a 2D α-AsP/α-AsP homojunction and use first-principles calculation to study the structural stability, optoelectronic properties, and transport characteristics. The AB-stacked α-AsP/α-AsP is found stable, exhibiting a direct band gap of 1.038 eV. Under a 6% biaxial compressive strain, the electronic properties of α-AsP/α-AsP are transited from semiconductor to metallic. The introduction of an external electric field resulted in a reduced band gap and the emergence of metallic characteristics. Compared with that in monolayer structure, the light absorption in bilayer α-AsP is enhanced. Transport simulations based on a two-probe model reveal promising electron transport properties in the 2D α-AsP/α-AsP homojunction. These findings suggest that 2D α-AsP/α-AsP homojunction has potential application in nanoscale optoelectronic devices.

Enhanced Carrier Transport Performance of Monolayer Hafnium Disulphide by Strain Engineering.

For semiconducting two-dimensional transition metal dichalcogenides (TMDs), the carrier transport properties of the material are affected by strain engineering. In this study, we investigate the carrier mobility of monolayer hafnium disulphide (HfS2) under different biaxial strains by first-principles calculations combined with the Kubo-Greenwood mobility approach and the compact band model. The decrease/increase in the effective mass of the conduction band (CB) of monolayer HfS2 caused by biaxial tensile/compressive strain is the major reason for the enhancement/degradation of its electron mobility. The lower hole effective mass of the valence bands (VB) in monolayer HfS2 under biaxial compressive strain improves its hole transport performance compared to that under biaxial tensile strain. In summary, biaxial compressive strain causes a decrease in both the effective mass and phonon scattering rate of monolayer HfS2, resulting in an increase in its carrier mobility. Under the biaxial compressive strain reaches 4%, the electron mobility enhancement ratio of the CB of monolayer HfS2 is ~90%. For the VB of monolayer HfS2, the maximum hole mobility enhancement ratio appears to be ~13% at a biaxial compressive strain of 4%. Our results indicate that the carrier transport performance of monolayer HfS2 can be greatly improved by strain engineering.

Mechanical strain effect on the optoelectronic properties and photocatalysis applications of layered AlN/GaN nanoheterostructure.

The aim of this work is to use first principles calculations to examine the effects of different mechanical strains on the optoelectronic and photocatalytic capabilities of the 2D/2D nanoheterostructure of AlN/GaN. By utilizing the lmBJ (Meta-GGA) and PBEsol (GGA) functional, the bandgap of the nanoheterostructure is calculated and found to be 4.89eV and 3.24eV. Simulated 2D AlN/GaN nanoheterostructure exhibits exceptional optical and electronic characteristics under applied biaxial tensile and compressive strains. The band gap changes from 4.89 to 3.77eV, while the energy gap nature transitions from direct to indirect during tensile strain fluctuations of 0% to 8%. Strain is also found to have a significant effect on the optical absorption peaks. And a 0-8% rise in tensile strain causes the initial absorption peak of the 2D AlN/GaN nanoheterostructure to shift from 4.88 to 4.20eV, which results in a 14% red shift in photon energy for every 2% change in strain. Furthermore, the optimum bandgap and band edge positions of the 2D AlN/GaN nanoheterostructure enable the water redox process to produce hydrogen and oxygen for wide range of pH. Thus, modification via strain may be an effective method for altering the optical as well as electronic characteristics of a 2D AlN/GaN nanoheterostructure, and this study may pave the way for new applications of this material in optoelectronic devices in the future. In the current work, density functional theory is used to explore every attribute of the 2D AlN/GaN nanoheterostructure. To characterize the electronic exchange-correlation, we used the PBEsol functional. In order to prevent any interlayer contact between periodicity of images, a vacuum is produced along the z-direction of approximately 10 Å. To increase the precision of bandgap prediction, the electronic and optical characteristics were computed using the meta-GGA lmBJ functional. To account for interlayer van der Waals interactions, nanoheterostructure computations were performed using the DFT-D3 functional.

FenB2+2n (n = 1, 2), an intrinsic room temperature ferromagnetic MBene with significant magnetic performance enhancement achievable by carbon substitution

From spintronics to data storage technology, two-dimensional (2D) ferromagnetic materials show great promise for various applications. This work reports a series of stable ferromagnetic transition metal boride FenB2+2n (n = 1, 2), where robust long-range ferromagnetic exchange coupling and large perpendicular magnetic anisotropy energy (MAE) allow the ferromagnetic transition temperature (Tc) of the FenB2+2n monolayer to reach above room temperature. The metallic FenB2+2n exhibits n- and p-type Dirac transport in both spin channels with a high Fermi velocity. Furthermore, the application of biaxial compressive strain and electron doping can greatly increase the ferromagnetic coupling and MAE of FeB4 monolayers. On this basis, the FeB2C2 alloy with a high concentration of carbon substitution has been designed, which allows the nonvolatile integration of in-plane compressive strain and electron doping. As expected, this substitution doping resulted in a significant increase in the Tc and MAE of the system. Our findings provide perspectives for the study of 2D magnetic materials.

Modulation of magnetic properties of trilayer MoS2/ZnO/VS2 van der Waals heterostructure via strain engineering for spintronics application

MoS2/ZnO/VS2 trilayer van der Waals (vdW) heterostructure is reported for its electronic and magnetic properties for the first time. Heyd-Scuseria-Ernzerhof (HSE) hybrid functional is used to compute the electronic band structure and it is observed that the heterojunction exhibits an indirect transition. The trilayer showed type II band alignment. This along with the Charge Density Difference (CDD) isosurface and plot showed the charge transfer in both the spin channels from ZnO to both MoS2 and VS2 monolayer. Monte Carlo (MC) simulation revealed a low Curie temperature (TC) value of 65 K. Effect of compressive and tensile biaxial strain on the trilayer was studied where all the strained system turned metallic. Under both biaxial tensile and compressive strain, the TC at first increased and then gradually decreased which hints at tuning the TC with strain engineering. Thus, the metallic strained MoS2/ZnO/VS2 trilayer has potential application in the spintronics devices.

Modulation of the Superconducting Phase Transition in Multilayer 2H-NbSe2 Induced by Uniform Biaxial Compressive Strain.

Strain is a powerful tool for tuning the properties of two-dimensional materials. Here, we investigated the effects of large, uniform biaxial compressive strain on the superconducting phase transition of multilayered 2H-NbSe2 flakes. We observed a consistent decrease in the critical temperature of NbSe2 flakes induced by the large thermal compression of a polymeric substrate (>1.2%) at cryogenic temperatures. For thin flakes (∼10 nm thick), a strong modulation of the critical temperature up to 1.5 K is observed, which monotonically decreases with increasing flake thickness. The effects of biaxial compressive strain remain significant even for relatively thick samples up to 80 nm thick, indicating efficient transfer of strain not only from the substrate to the flakes but also across several van der Waals layers. This work demonstrates that compressive strain induced from substrate thermal deformation can effectively tune phase transitions at low temperatures in 2D materials.

Strain Effects in the Work Function and Charge Transfer of the Au(111) Surface.

Work function (WF) is one of the most fundamental physical parameters of metal surfaces, which can not only reflect the electronic structure of metal surfaces but is also very sensitive to the surface microstructure. In this paper, we use first-principles calculations to systematically study the strain effects on the vacuum level, Fermi level, and WF of the Au(111) surface. We find that the vacuum level and Fermi level of the Au(111) surface increase under compressive strain and decrease under tensile strain, and the effects of biaxial strain on the vacuum level and Fermi level can be equivalent to the superposition of two perpendicular uniaxial strains. These strain effects are attributed to the charge transfer induced by the strain. However, the change of WF with strain is the result of the competition between the strain effects of the vacuum level and Fermi level. That leads to the WF increasing with compressive uniaxial strain and decreasing with tensile uniaxial strain. Moreover, because the Fermi level is more responsive to compressive uniaxial strain, the Fermi level changes faster than the vacuum level under compressive biaxial strain. Consequently, the WF decreases with increasing tensile biaxial strain and slightly increases before decreasing with increasing compressive biaxial strain.

Biaxial strain modulation of NO2 adsorption on χ3 borophene: A first-principles study

Based on first-principles calculations, the effects of applying biaxial strain to χ3 borophene and the adsorption behavior of NO2 molecule on the surface of χ3 borophene under strain are investigated. Firstly, the pristine borophene exhibits a metallic electronic structure and the thermodynamic stability of χ3 borophene is demonstrated by molecular dynamics simulations. Different adsorption sites and orientations are selected on the χ3 surface, and the optimal adsorption is found to be the S2 conformation, which has an adsorption energy of −1.589 eV. The applied biaxial strain significantly alters the electron density distribution of the χ3 borophene surface, which is predicted to be able to achieve a modification of the adsorption properties for NO2. Finally, we investigate the NO2 adsorption behavior of χ3 borophene surfaces under 1% to 5% biaxial tensile and compressive strains. Biaxial strain is found to enhance the NO2 adsorption capacity of the χ3 borophene surface, and χ3 at 3% biaxial tensile strain has the highest adsorption energy. Therefore, these results show that χ3 borophene can be a candidate material for gas sensors and theoretically guide researchers to develop more effective sensor materials for gas sensing.

Highly-efficient hydrogen purification with the T-C3N2 membrane via strain and charge engineering as well as their synergistic effect

The efficient separation and purification of high-purity hydrogen is imperative and desirable. We systematically explored the H2 purification performance of the T-C3N2 membrane with and without biaxial compressive (BC) strain and charge engineering by using MD simulations and DFT calculations. We found that the pure T-C3N2 membrane has relatively poor H2 selectivity as CO2 can also permeate through the membrane, and two modulation methods of BC-strain and charge were thus introduced separately to enhance the H2 separation performance for the first time. The T-C3N2 membrane with BC-strains modulation (1 %–3%) has excellent H2 permeance of 1.60 × 107–1.85 × 107 GPU at 300 K with 15.6 % enhancement with respect to the pure T-C3N2 membrane. The selectivity of H2 over gases (CO, N2, CO2, H2O, CH4) was drastically improved, for example, H2/CH4 is enhanced from 5.8 × 1020 to 2.1 × 1036 under 3 % strain engineering. The introduction of charge (1e–3e, 1e−–2e−) also enhances the H2 permeance of 1.47 × 107–1.68 × 107 GPU and the selectivity at 300 K. In particular, the charge (1e) and (1e−) modulations exhibit a desired permeance-selectivity trade-off for H2 purification with the enhancement of 5 % permeability and at least 1.3 times selectivity of H2 to other gases, respectively. Finally, the synergistic effect of BC-strain and charge on the H2 separation was studied, and it is much superior to separated BC-strain and charge engineering for H2 purification, where the H2 permeance enhances up to 1.86 × 107–1.89 × 107 GPU, and the H2 selectivity at 300 K is also enlarged at least ten times compared with that of the most effective modification of the isolated 2 % BC-strain and 1e charge, indicating synergistic effect further enhances the H2 separation performance. Therefore, the excellent modulations of appropriate BC-strain and charge engineering, particularly for their synergistic effect make the T-C3N2 membrane a promising candidate for highly permeant and selective H2 separation and purification that would be easily realized experimentally.

Prediction of charge density wave, superconductivity and topology properties in two-dimensional Janus 2H/1T-WXH (X = S, Se)

The multiple properties in two-dimensional (2D) materials have attracted widespread attention. Utilizing first-principles calculations, we theoretically predict four 2D transition metal Janus sulfide hydrides, named 2H/1T-WXH (X = S, Se). The 2H-WSH and 2H–WSeH demonstrate superconductivity with critical temperatures (Tc) of 13.4 K and 11.4 K, respectively. Whereas 1T-WSH and 1T-WSeH display charge density wave (CDW) properties arising from electron-phonon coupling (EPC). It is noteworthy that the CDW can be suppressed through biaxial compressive strain, leading to the emergence of superconductivity with Tc of 12.2 K and 11.9 K for 1T-WSH (−2 %) and 1T-WSeH (−4 %), respectively. The superconductivity of the above materials originates from the coupling between W-3d electrons and the low-frequency vibrations of W. Interestingly, the 2H–WSeH and 1T-WSeH (−4 %) display nontrivial topological properties, as evidenced by topological invariant Z2 and the presence of edge states. Our research not only provides theoretical guidance for further exploring 2D Janus materials, but also provides ideas for the competition of multiple orders in 2D materials.

First principles study on the electronic structure and optical properties of Janus WSeTe with defects and strains

A Janus monolayer can be described as a two-dimensional material with distinct anions on either side of each layer. Two of these distinct chalcogen atoms are situated in the mirror-symmetric lattice positions of the transition metal atoms and are referred to as Janus transition metal dichalcogenides (TMDs). This material breaks the out-of-plane mirror symmetry and thus has excellent properties not found in conventional TMDs. However, during material synthesis, it can generate a number of defects that can substantially alter its properties. Therefore, in this article, the changes in the electronic structure and optical properties of Janus WSeTe when generating single vacancy defects, double vacancy defects and antisite defects have been investigated using first principles study. Assess the stability of the material through computations of its phonon spectrum, AIMD simulation and defect formation energy. Analyse its bandstructure, projected density of states, and optical absorption coefficient to present the change in its properties. The results show that the easiest and most stable form of defect is the substitution of Se atom for Te atom. These defect types change the bandgap value in different ways in Janus WSeTe, which further changes the peak optical absorption coefficient. The lattice constants undergo alterations during the defect generation process. For this purpose, we also investigated the changes in the properties of Janus WSeTe and its defects when subjected to biaxial tensile and compressive strains ranging from −9% to 9 %. As the tensile and compressive strains increase, a gradual decrease in the band gap value is observed. Our findings may serve as a theoretical basis for experiments in the synthesis of Janus WSeTe and the development of electronic devices using monolayer Janus WSeTe.

Effects of the in-plane uniaxial and biaxial strains on the electronic and optical properties of the graphene/β-Si3N4 heterostructure

van der Waals heterostructures can enable adjustment of graphene's electronic properties, which is important for the application of graphene-based electronic devices. The structural, electronic and optical properties of heterostructures composed of graphene and β-Si3N4 under different strain conditions are studied in this paper using first-principle calculation. The result shows that the heterojunction constituted with β-Si3N4 opens a small bandgap at the Brillouin zone Γ, which is about 0.099 eV, and the bandgap is highly sensitive to the direction and magnitude of strain. Under uniaxial compressive (tensile) strain, the heterojunction bandgap increases linearly, reaching 1.901 eV and 1.614 eV at −11 % and 11 %, respectively; under biaxial strain, the heterojunction bandgap decreases linearly with the compressive strain, decreasing to 0.087 eV at −11 %, and increases linearly with the tensile strain, reaching 0.113 eV at 11 %. And the rate of the bandgap under uniaxial strain is larger than that under biaxial strain, which suggests that the uniaxial strain regulation is more effective. Optical property study shows that uniaxial (biaxial) compressive strain improves the light absorption of the heterojunction in the blue-ultraviolet region band, especially when the uniaxial compressive strain reaches 9 %, the light absorption of the heterojunction increases significantly in the whole spectral interval. These research results will provide a theoretical basis for the practical applications of graphene and β-Si3N4 heterostructures in the fields of pressure sensors and optical modulators.

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

The structurals stability, electronic structure, density of states (DOS), and optical properties of B-doped arsenene under biaxial tensile and compressive strains were investigated using density functional theory (DFT) calculations. The doping system was found to exhibit good stability. The introduction of B atom transformed the originally indirect band gap of arsenene into a direct band gap. Under compressive strain, the band gap remained direct, gradually decreasing in value. In contrast, under tensile strain, the direct band gap occurred a transition into an indirect band gap, of which value initially increasing and then decreasing with an increasing strain. The static dielectric constant was increased under both compressive and tensile strains, but compressive strain had a stronger effect. Compressive strain led to an increase in the imaginary peak of the dielectric function, while tensile strain resulted in a decrease. Moreover, as compressive strain increased, the absorption and loss function peak initially blue-shifted and then red-shifted, while tensile strain caused a gradual red-shift of the absorption peak. All DFT calculations were performed using Quantum Espresso software; the structures were optimized using generalized gradient approximation (GGA-PBE), and electronic structure and optical properties are performed using Heyd-Sceria-Ernzerhof (HSE06). The cut-off energy was set as 70 Ry, the Monkhorst-Pack grid was set to 10 × 10 × 1, the atomic convergence criterion was set as 1.0 × 10-6 Ry, and the convergence criterion of interatomic force was set as 1.0 × 10-4 Ry/Bohr.

Tailoring the electronic and optical properties of ReS2 monolayer using strain engineering

In the present work, impact of various mechanical strains on the optoelectronic properties of monolayer ReS2 (m-ReS2) are investigated by using density functional theory. The bandgap of monolayer is determined to be 1.44 eV and 1.31 eV when computed using PBE and PBE + SOC methods. The monolayer displays outstanding electronic and optical tunability under biaxial compressive and shear strains. Under strain variations of 0 %–8 %, the bandgap for biaxial compression varies from 1.44 eV (1.31 eV) to 0.54 eV (0 eV), whereas for shear xx-yy strains, it varies from 1.44 eV (1.31 eV) to 0.34 eV (0.28 eV) when calculated using PBE (PBE + SOC) methods. A semiconductor-to-metal transition is observed for higher values of biaxial compressive strain. A pronounced impact of strain on the optical characteristics is likewise observed. We noticed that the absorption edge of monolayer ReS2 shifts from 1.32 eV to 0.50 eV with a 0 %–8 % increase in biaxial compression, leading to an 11 % red shift in wavelength per 1 % strain change. Moreover, high optical absorption (5 × 105 cm−1), lying from infrared to UV region is observed. The present study points out that strain engineering can be an efficient tool for modifying both the electronic and optical properties of m-ReS2 and may open new avenues for using this material in future optoelectronic applications.

Tuning optical properties of palgraphyne under biaxial mechanical strain: A density functional theory investigation

Palgraphyne is a two-dimensional material of carbon atoms with sp2 and sp hybridization. The influence of the biaxial mechanical strain on its optical properties is studied based on density functional theory calculations. It is observed that palgraphyne exhibits anisotropic behavior for photons with parallel and perpendicular polarizations. The dielectric constant of palgraphyne is higher than graphene. It has been found that biaxial tensile and compressive strains lead to an increase and decrease in the dielectric constant, respectively. The absorption spectra of palgraphyne sheet across the infrared to ultraviolet regions suggest that it has the potential to be a valuable material for utilization as absorber. Additionally, the reflection and transmission constants indicate that the sheet displays high transparency specially in the ultraviolet region. The peaks of optical quantities including dielectric constant, absorption coefficient, optical coefficient, reflection and transmission constants are moved to lower and higher energies under tensile and compressive strains, respectively. The anticipated results could make palgraphyne a candidate for optoelectronic applications.

Theoretical predicted Janus SrAlGaTe4: effects of strain and electric field and its topological properties

The asymmetric Janus SrAlGaTe4, constructed from its parent SrGa2Te4 monolayer, was predicted theoretically by first principle calculations. Its stability was confirmed by phonon structure without imaginary frequency and ab initio molecular dynamics (AIMD) simulations. The Janus structure reduces the symmetry of SrGa2Te4 monolayer, which causes the absence of topological states in free-standing Janus SrAlGaTe4. To explore the possible electronic and topological properties, the effects of strain and external electric field, working as effective modulation methods for the electronic properties, were investigated. The SrAlGaTe4 monolayer undergoes a direct-to-indirect bandgap transition when the in-plane biaxial compressive strain is −8%. When the tensile strain is 9% or the electric field is 0.5 V Å−1, the Janus SrAlGaTe4 monolayer exhibits topological insulator (TI) characters, which was confirmed by the evolution of the Wannier charge centers (WCC). And the critical values for the topological transition are 2% for the biaxial tensile strain, and 0.2 V/Å for the applied electric field. The asymmetric Janus structure induces a Rashba spin splitting not only in the valence band but also in the conduction band near the Fermi level when the spin–orbit coupling (SOC) is present. Our findings offer theoretical insights into the exotic physical properties of SrAlGaTe4 and also provide guides to new spintronic device designs.

A holistic approach of strain-induced and spin-orbit coupling governed structural, optical, electrical and phonon properties of Janus MoSSe heterostructure via DFT theory

Spintronics and optoelectronic equipment benefit from efficient modification of electrical and optical characteristics for Van der Waals heterostructures. Janus MoSSe, in two dimensions, has superior electronic, optical, and phonon properties. Based on these characteristics, we evaluate the effects of biaxial compressive and tensile strain ranges of −6% to +6% on the structural, optical, spin–orbit coupling, and phonon properties of two-dimensional MoSSe employing first-principles-based density functional theory calculations. At K-point, MoSSe possesses a direct band gap of 1.665 eV, making it a semiconductor. Yet, applying tensile strain, we can observe that the bandgap of MoSSe has declined. On the other hand, the bandgap of MoSSe rises due to the compressive strain. From the phonon properties, it is clear that the stability of the monolayer MoSSe is observed in the case of tensile strain. With the increase of compressive strain, it loses its stability. With a photon energy of 2.5 eV, MoSSe exhibits three times greater optical absorption than other photon energy levels. In comparison to two monolayers (MoS2, MoSe2), the MoSSe heterostructure shows an elevated optical absorption coefficient in the visible light band, according to our calculations of its dielectric constant and optical absorptionThe MoSSe dielectric constant’s peaks shift to the stronger photon energy as compressive strain is increased; in contrast, if tensile strain is added, the highest points shift to the less powerful photon energy. This suggests that the spin–orbit coupling (SOC) in MoSSe heterostructures can be enhanced under strain, which has implications for spintronics. The effect of strain can be used to tailor the phonon behaviors of MoSSe, which can be useful for controlling the material’s mechanical and thermal characteristics. The versatility of the electronic and optical properties of the material under strain can be harnessed to design novel devices such as strain sensors, optoelectronic modulators, and detectors.