2D Bilayer Research Articles

Polar and quasicrystal vortex observed in twisted-bilayer molybdenum disulfide.

We report the observation of an electric field in twisted-bilayer molybdenum disulfide (MoS2) and elucidate its correlation with local polar domains using four-dimensional scanning transmission electron microscopy (4D-STEM) and first-principles calculations. We reveal the emergence of in-plane topological vortices within the periodic moiré patterns for both commensurate structures at small twist angles and the incommensurate quasicrystal structure that occurs at a 30° twist. The large-angle twist leads to mosaic chiral vortex patterns with tunable characteristics. A twisted quasicrystal bilayer, characterized by its 12-fold rotational symmetry, hosts complex vortex patterns and can be manipulated by picometer-scale interlayer displacement. Our findings highlight that twisting 2D bilayers is a versatile strategy for tailoring local electric polar vortices.

Piezoelectric Bilayer Nickel-Iron Layered Double Hydroxide Nanosheets with Tumor Microenvironment Responsiveness for Intensive Piezocatalytic Therapy.

Piezocatalytic therapy (PCT) based on 2D layered materials has emerged as a promising non-invasive tumor treatment modality, offering superior advantages. However, a systematic investigation of PCT, particularly the mechanisms underlying the reactive oxygen species (ROS) generation by 2D nanomaterials, is still in its infancy. Here, for the first time, biodegradable piezoelectric 2D bilayer nickel-iron layered double hydroxide (NiFe-LDH) nanosheets (thickness of ≈1.86nm) are reported for enhanced PCT and ferroptosis. Under ultrasound irradiation, the piezoelectric semiconducting NiFe-LDH exhibits a remarkable ability to generate superoxide anion radicals, due to the formation of a built-in electric field that facilitates the separation of electrons and holes. Notably, the significant excitonic effect in the ultrathin NiFe-LDH system enables long-lived excited triplet excitons (lifetime of ≈5.04µs) to effectively convert triplet O2 molecules into singlet oxygen. Moreover, NiFe-LDH exhibited tumor microenvironment (TME)-responsive peroxidase (POD)-like and glutathione (GSH)-depleting capabilities, further enhancing oxidative stress in tumor cells and inducing ferroptosis. To the best of knowledge, this is the first report on piezoelectric semiconducting sonosensitizers based on LDHs for PCT and ferroptosis, providing a comprehensive understanding of the piezocatalysis mechanism and valuable references for the application of LDHs and other 2D materials in cancer therapy.

Controlled epitaxial growth of strain-induced large-area bilayer MoS2 by chemical vapor deposition based on two-stage strategy

Two-dimensional (2D) bilayer transition metal dichalcogenides (TMDCs) have attracted considerable attention due to their promising applications in the fields of electronics, optoelectronics, valleytronics and nonlinear optics. However, the precise synthesis of large-area, high-yield and uniform bilayer MoS2 semiconductors remains a significant challenge. Herein, we have developed one two-stage chemical vapor deposition strategy based on strain engineering, enabling the controlled preparation of large-area (4 × 6 cm2) bilayer MoS2 nanostructures. Systematic characterizations indicate that compressive strain was introduced during the growth of first layer MoS2, which effectively induces the synthesis of the second layer MoS2. First-principles calculations based on density functional theory further reveal the mechanism of strain induced controllable growth of bilayer MoS2. Field-effect transistors based on AA and AB stacking bilayer MoS2 have been fabricated exhibiting excellent electronic properties. Our work provides a new pathway for the precise preparation of bilayer TMDCs nanostructures, offering experimental support for their application in the field of electronic and optoelectronic devices.

Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS2. Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS2 layers.

2D bilayer chromium pnictogens as a metallic material under DFT investigation through their structural, vibrational, electronic, and elastic properties

A comprehensive investigation of the structural, vibrational, electronic, and elastic characteristics of four hexagonal bilayer chromium pnictogens (CrX; X = N, P, As, Sb) materials has been conducted using first-principles calculations based on density functional theory (DFT). The phonon dispersion investigations demonstrate the dynamic stability of the examined hexagonal bilayers belonging to pnictogens group, in their planar structure. According to our phonon dispersion analysis, only two materials, CrN/CrN and CrP/CrP, are found to be dynamically stable, while the other two, CrAs/CrAs and CrSb/CrSb are reveal to be dynamically unstable. The band structure calculations carried out utilizing HSE06 hybrid functionals reveals the metallic nature of bilayer chromium pnictogens. In all CrX materials, the highest work function we observed for CrN/CrN material as 5.17 eV. Along the armchair direction in CrN/CrN compounds, highest elastic constants (C2D) is obtained among all CrX compounds, measured as 192.47 Nm−1 for electron carriers. In addition to examining the phonon dispersion, we also assessed their mechanical stability by the computation of elastic characteristics. Our calculated elastic parameters and polar diagrams of Young's modulus and Poisson's ratio indicate the mechanical stability of all the systems under consideration. To further our understanding of CrX compounds, we also acquired data on their deformation potential for electron carriers in both armchair and zigzag orientations. This work unequivocally demonstrates the advantages of CrX bilayers as potential materials for upcoming robust conducting devices and also possible applications for a 2D metallic material.

Adsorption of Water on Vacancy Defective h-BN Bilayer at B and N Sites

<>Two dimensional (2D) materials are used to manufacture the various gadgets. Their properties are therefore appealing. In the present work, we have studied the structural, electronic, and magnetic properties of 2D bilayer hexagonal-Boron Nitride (h-BN), single B vacancy defect on h-BN (B-hBN), single N vacancy defect on h-BN (N-hBN), water adsorption; on B-hBN (w-B-hBN) and on N-hBN (w-N-hBN), materials by spin-polarized density functional theory (DFT) methods employing Quantum ESPRESSO (QE) computational tools. The structural stability of the h-BN, B-hBN, N-hBN, w-B-hBN, & w-N-hBN materials has been investigated by determining their minimum ground state energy and binding energy, and found that they are stable materials. The pristine h-BN bilayer supercell structure is also found to be more compact than other defective configurations. By analyzing the band structures and density of states (DoS) plots of these materials, we have examined their electronic properties, and found that pristine h-BN has a broad bandgap, whereas B-hBN, N-hBN, w-B-hBN, & w-N-hBN exhibit semiconducting nature. The DoS and partial density of states (PDoS) computations of the considered materials are used to study their magnetic properties. It is found that pristine h-BN is a non-magnetic, and B-hBN, N-hBN, w-B-hBN & w-N-BN are magnetic materials. Therefore, vacancy defects on pristine h-BN, and water adsorption on vacancy defected h-BN materials cause it to change from non-magnetic to magnetic. They could find use in the domain of device applications.

Coexisting Magnetism, Ferroelectric, and Ferrovalley Multiferroic in Stacking-Dependent Two-Dimensional Materials.

Two-dimensional (2D) multiferroic materials have widespread application prospects in facilitating the integration and miniaturization of nanodevices. However, the magnetic, ferroelectric, and ferrovalley properties in one 2D material are rarely coupled. Here, we propose a mechanism for manipulating magnetism, ferroelectric, and valley polarization by interlayer sliding in a 2D bilayer material. Monolayer GdI2 is a ferromagnetic semiconductor with a valley polarization of up to 155.5 meV. More interestingly, the magnetism and valley polarization of bilayer GdI2 can be strongly coupled by sliding ferroelectricity, making these tunable and reversible. In addition, we uncover the microscopic mechanism of the magnetic phase transition by a spin Hamiltonian and electron hopping between layers. Our findings offer a new direction for investigating 2D multiferroic devices with implications for next-generation electronic, valleytronic, and spintronic devices.

Interlayer magnetic interactions and ferroelectricity in π/3-twisted CrX2 (X = Se, Te) bilayers

Recently, two-dimensional (2D) bilayer magnetic systems have been widely studied. Their interlayer magnetic interactions play a vital role in the magnetic properties. In this paper, we theoretically studied the interlayer magnetic interactions, magnetic states, and ferroelectricity of π/3-twisted CrX2 (X = Se, Te) bilayers (π/3-CrX2). Our study reveals that the lateral shift could switch the magnetic state of the π/3-CrSe2 between interlayer ferromagnetic and antiferromagnetic, while just tuning the strength of the interlayer antiferromagnetic interactions in π/3-CrTe2. Furthermore, the lateral shift can alter the off-plane electric polarization in both π/3-CrSe2 and π/3-CrTe2. These results show that stacking is an effective way to tune both the magnetic and ferroelectric properties of 1T-CrX2 bilayers, making the 1T-CrX2 bilayers hold promise for 2D spintronic devices.

Structure of β-CuI: Stacking of 2D Bilayers

Structure of β-CuI: Stacking of 2D Bilayers

Robust second-order topological insulator in 2D van der Waals magnet CrI3.

CrI3 offers an intriguing platform for exploring fundamental physics and the innovative design of spintronics devices in two-dimensional (2D) magnets, and moreover has been instrumental in the study of topological physics. However, the 2D CrI3 monolayer and bilayers have long been thought to be topologically trivial. Here we uncover a hidden facet of the band topology of 2D CrI3 by showing that both the CrI3 monolayer and bilayers are second-order topological insulators (SOTIs) with a nonzero second Stiefel-Whitney number w2 = 1. Furthermore, the topologically nontrivial nature can be explicitly confirmed via the emergence of floating edge states and in-gap corner states. Remarkably, in contrast to most known magnetic topological states, we put forward that the SOTIs in 2D CrI3 monolayer and bilayers are highly robust against magnetic transitions, which remain intact under both ferromagnetic and antiferromagnetic configurations. These interesting predictions not only provide a comprehensive understanding of the band topology of 2D CrI3 but also offer a favorable platform to realize magnetic SOTIs for spintronics applications.

Single Molecular Semi-Sliding Ferroelectricity/Multiferroicity.

In recent years, the unique mechanism of sliding ferroelectricity with ultralow switching barriers has been experimentally verified in a series of 2-dimensional (2D) materials. However, its practical applications are hindered by the low polarizations, the challenges in synthesis of ferroelectric phases limited in specific stacking configurations, and the low density for data storage since the switching process involves large-area simultaneous sliding of a whole layer. Herein, through first-principles calculations, we propose a type of semi-sliding ferroelectricity in the single metal porphyrin molecule intercalated in 2D bilayers. An enhanced vertical polarization can be formed independent on stacking configurations and switched via sliding of the molecule accompanied by the vertical displacements of its metal ion anchored from the upper layer to the lower layer. Such semi-sliding ferroelectricity enables each molecule to store 1 bit data independently, and the density for data storage can be greatly enhanced. When the bilayer exhibits intralayer ferromagnetism and interlayer antiferromagnetic coupling, a considerable difference in Curie temperature between 2 layers and a switchable net magnetization can be formed due to the vertical polarization. At a certain range of temperature, the exchange of paramagnetic-ferromagnetic phases between 2 layers is accompanied by ferroelectric switching, leading to a hitherto unreported type of multiferroic coupling that is long-sought for efficient "magnetic reading + electric writing".

Ligand engineering to achieve synergistic properties in a 2D bilayer supertetrahedral chalcogenide cluster-based assembled material.

Incorporating functional organic linkers into supertetrahedral chalcogenolate cluster-based materials is an effective synthetic strategy to expand structural diversity and generate tunable optical and photoelectric properties arising from synergistic effects. Herein, a mixed ligand engineering approach was adopted to design a supertetrahedral cluster-based assembled material [(Cd6Ag4(SPh)16(TPPA)(BPE)0.5)·2DMF]n (denoted as SCCAM-3) with a 2D bilayer architecture and broader visible-light absorption. Interestingly, SCCAM-3 demonstrates a long-lived afterglow at 83 K and efficient photocatalytic activity for degrading tetracycline in water.

Asymmetric contact-induced selective doping of CVD-grown bilayer WS2 and its application in high-performance photodetection with an ultralow dark current.

Two-dimensional (2D) transition metal dichalcogenides (TMDs) are excellent candidates for high-performance optoelectronics due to their high carrier mobility, air stability and strong optical absorption. However, photodetectors made with monolayer TMDs often exhibit a high dark current, and thus, there is a scope for further improvement. Herein, we developed a 2D bilayer tungsten disulfide (WS2) based photodetector (PD) with asymmetric contacts that exhibits an exceptionally low dark current and high specific detectivity. High-quality and large-area monolayer and bilayer WS2 flakes were synthesized using a thermal chemical vapor deposition system. Compared to conventional symmetric contact electrodes, utilizing metal electrodes with higher and lower work functions relative to bilayer WS2 aids in achieving asymmetric lateral doping in the WS2 flakes. This doping asymmetry was confirmed through the photoluminescence spectral profile and Raman mapping analysis. With the asymmetric contacts on bilayer WS2, we find evidence of selective doping of electrons and holes near the Ti and Au contacts, respectively, while the WS2 region away from the contacts remains intrinsic. When compared with the symmetric contact case, the dark current in the WS2 PD with asymmetric (Au, Ti) contact decreases by an order of magnitude under reverse bias with a concomitant increase in the photocurrent, resulting in an improved on/off ratio of ∼105 and overall improved device performance under identical illumination conditions. We explained this improved performance based on the energy band alignment showing a unidirectional charge flow under light illumination. Our results indicate that the planar device structure and compatibility with current nanofabrication technologies can facilitate its integration into advanced chips for futuristic low-power optoelectronic and nanophotonic applications.

Second-harmonic generation in 2D moiré superlattices composed of bilayer transition metal dichalcogenides.

Moiré superlattices (MSLs) in twisted two-dimensional van der Waals materials feature twist-angle-dependent crystal symmetry and strong optical nonlinearities. By adjusting the twist angle in bilayer van der Waals materials, the second-harmonic generation (SHG) can be controlled. Here, we focus on exploring the electronic and SHG properties of MSLs in 2D bilayer transition metal dichalcogenides (TMDs) with different twist angles through first-principles calculations. We constructed MSL structures of five TMD materials, including three single-phase materials (MoS2, WS2, and MoSe2) and two heterojunctions (MoS2/MoSe2 and MoS2/WS2) with twist angles of 9.4°, 13.2°, 21.8°, 32.2°, and 42.1° without lattice mismatch. Our findings demonstrate a consistent variation in the SHG susceptibility among different TMD MSLs as a response to twist-angle changes. The underlying reason for the twist-angle dependence of SHG is that the twist angle regulates the interlayer coupling strength, affecting the optical band gap of MSLs and subsequently tuning the SHG susceptibility. Through a comparison of the static SHG susceptibility values, we identified the twist angle of 9.4° as the configuration that yields the highest SHG susceptibility (e.g. 358.5 pm V-1 for the 9.4° MoSe2 MSL). This value is even twice that of the monolayer (173.3 pm V-1 for monolayer MoSe2) and AA'-stacked bilayer structures (139.8 pm V-1 for AA' MoSe2). This high SHG susceptibility is attributed to the strong interlayer coupling in the 9.4° MSL, which enhances the valence band energy (contributed by the antibonding orbitals of chalcogen-pz and transition metal-dz2) and consequently leads to a small optical band gap, thus improving the optical transitions. The findings of this study provide a straightforward way to improve the SHG performance of bilayer TMDs and also throw light on the sensitive relationship between the twist angle, band structure and SHG properties of TMD MSLs.

A new Metal-organic Complex Constructed from Co(II), Azo-amide-pyridyl and Benzenetricarboxylate Mixed Ligands: Efficient Catalysis for Selective Oxidation of Alcohols to Acids.

By using one-step hydrothermal synthesis, a novel metal-organic complex containing Co(II), the azo-amide-pyridyl ligand (E)-4,4'-(diazene-1,2-diyl)bis(N-(pyridin-3-yl)benzamide (DABA) and benzenetricarboxylate had been synthesized, with a molecular formula of [Co2(DABA)0.5(MTC)(µ3-OH)(H2O)2]·2H2O (namely 1, DABA = (E)-4,4'-(diazene-1,2-diyl)bis(N-(pyridin-3-yl)benzamide, H3MTC = 1,2,4-benzenetricarboxylic acid). Which was characterized by single crystal X-ray diffraction, PXRD, IR spectroscopy, TGA, and XPS. In the structure of complex 1, tetranuclear Co(II) clusters were connected by MTC to form a 2D bilayer structure and further constructed a 3D structure with DABA ligand. Complex 1 was used as an efficient heterogeneous catalyst for the oxidation of benzyl alcohol, and the conversion rate of benzyl alcohol reached 98.6% and the selectivity of benzoic acid reached 94.8%. In addition, complex 1 can be reused 5 times without significant loss of activity. The oxidation of benzyl alcohol with different substituents also showed satisfactory conversion and selectivity, indicating that complex 1 had good catalytic performance.

Photo‐activated shape memory polymer with chiral twisting based on anisotropic bilayer thin sheets

AbstractThe remotely controlled shape memory behaviors of a two‐dimensional (2D) sheet to controlled helix structure upon external stimuli is of great significance in the field of smart materials. Herein, we devise a strategy to fabricate a series of shape memory polycaprolactone/W18O49 nanowire film via highly efficient UV‐triggered thiol‐acrylate click chemistry. The resultant polymer composites exhibited desirable photothermal transfer efficiency and can enable rapid temperature increase over the melting temperature of polymeric matrix, thus remotely actuating shape transformation within 8 s. Owing to the well‐defined architecture of the polymer network, the fabricated elastic composite film exhibited a high degree of crystallinity and showed excellent shape memory properties with Rf of 93.12% and Rr of 95.32%. Remarkably, under a 160 mW/cm2 simulated sunlight illumination, the transformation of flat 2D film into 3D chiral actuators is driven by designing anisotropic bilayer thin sheet, and it yields right‐ and left‐handed helix. This work will pave the way for designing biomimetic flexible actuators toward multifunctional shape‐shifting devices.Highlights Shape memory polycaprolactone/W18O49 nanowires composite film is fabricated via UV‐triggered thiol‐ene click chemistry. Polymer composites exhibit light‐activated shape memory behaviors. The composite films show excellent shape fixity and shape recovery ratio based on the well‐defined network. The shape morphing behaviors of a flexible 2D bilayer strip into 3D chiral actuators are achieved.

Bipolar ferromagnetic semiconductors and dipole-modulated magnetism in two-dimensional Janus transition metal dihalides

Two-dimensional (2D) transition metal dihalides (TMDHs) have attracted great interest owing to their unique magnetic and semiconductor properties. Compared with the mirror/inversion symmetric materials, 2D Janus materials possess vertical intrinsic dipole moment, which offer a versatile platform for the fundamental physics and future spintronic devices. Here, we systematically explore the magnetic and electronic properties of the 2D Janus transition metal dihalides MXY (M = Co and Ni; X ≠ Y = Cl, Br, and I) monolayers and bilayers by using density functional theory. The monolayer CoClBr, NiClBr, and NiBrI are bipolar ferromagnetic semiconductors that possess the valence and conduction band edges of different spin channels. The magnetism of the bilayer CoClBr, NiClBr, and NiBrI is highly dependent on the accumulated dipole moments of the two adjacent layers. When the dipole moments in both layers are aligned in the same direction and the accumulated dipole moments are nonzero, the systems are antiferromagnetic half semiconductors. However, when the dipole moments in the two layers are opposite and the accumulated dipole moments are zero, the systems are A-type antiferromagnetic semiconductors. Our findings are helpful to understand the magnetism of Janus TMDHs and guide experiments in exploring their potential application in spintronic devices.

Two new Cd(II)-based coordination polymers: Dual sensor for sulfamethazine antibiotic and ferric ion

The precise combination of basic functionality and luminescence property can deliver multifunctional coordination polymers (CPs) with multifarious applications such as sensitive and selective detection of antibiotics and metal ions sensing. Herein, two new Cd(II)-based CPs having formula [Cd2(L)(bpy)2(H2O)2·4H2O] (1) and [Cd2(L)(phen)(H2O)] (2) have been synthesized and characterized using mixed ligand strategy by solvothermal reaction of Cd(II) salts using 1,1′-biphenyl-2,3,3′,5′-tetracarboxylic acid (H4L) as the main ligand and 2,2′-bipyridyl (bpy) as co-ligand for CP 1 and 1,10-phenanthroline (phen) as co-ligand for CP 2. The CP 1 possesses (4,4)-connected sql topology, while CP 2 displays 2D bilayer network composed of ring-like Cd2(OCO)6 subunits. The sensing studies indicated that both 1 and 2 can behave as luminescent sensor for sensitive and selective detection of sulfamethazine antibiotic with remarkable quenching and low limit of detection. Additionally, both CPs also displayed selective sensing for Fe3+ ions. The possible alleviation in the luminescence intensities of 1 and 2 in presence of antibiotic have been addressed using theoretical calculations which indicated that charge transfer as well as the weak interaction between antibiotic and CP may be responsible for the decline in the emission intensity.

The van der Waals interaction and absorption and electron circular dichroism spectra of two-dimensional bilayer stacked structures

van der Waals (vdW) heterojunctions based on two-dimensional (2D) materials, graphene and transition metal dichalcogenides (TMDs), are a research hotspot for future optoelectronic and exciton devices. Bond-free vdW interactions are key to 2D material heterojunction device reliability and stability. However, most of the current research on 2D stacked materials heterostructures mainly focuses on optical properties and electronic structure. Furthermore, vdW interaction in 2D heterostructures is studied and understood on the basis of qualitative description and energy ranges from the literature. There are few studies on the nature of vdW interaction based on practical calculations of the quantitative strength and microscopic mechanism of vdW interaction between 2D stacked materials. Therefore, this paper explores the vdW interaction between 2D material stacked bilayer structures, including bilayer graphene, graphene/MoS2 and graphene/WS2 heterostructures, focusing on quantitative analysis of the energy components of the vdW interaction. We first visually observed the weak interactions in the three stacked bilayer structures through noncovalent interaction (NCI) analysis, and found that the interactions are concentrated in the binding region between the two-layer structures. We mainly decomposed the weak interaction energy in the three 2D material bilayer heterostructures through energy decomposition analysis based on the force field (EDA-FF) method and obtained the energy values and proportions of the three components-electrostatic energy, exchange repulsion energy and dispersion energy of the total binding energy between the 2D stacked bilayer structures. The vdW interaction energy is the sum of the exchange repulsion energy and dispersion energy, and the dispersion energy of the vdW interaction accounts for more than 60% of the binding energy of the weak interaction between the 2D bilayer stacked structures. The vdW strengths in the bilayer structures are on the order of 177.07, 123.85, and 133.93 kJ/mol, approxmately 1–2 orders of magnitude larger than the classically defined vdW energies of 0.1–10 kJ/mol. Furthermore, we calculate the density of states of the three 2D stacked structures, and further obtained HOMO-LOMO information; to further understand the electronic structures of the graphene/MoS2 and graphene/WS2 heterostructures, we calculated their optical absorption spectra and electron circular dichroism (ECD) spectra. According to the calculation results, the two heterostructures have strong absorption peaks in the visible region, and the charge transfer forms at the strong absorption peak can be determined according to the charge transfer diagram. The ECD spectra indicate that the configurations of the graphene/MoS2 and graphene/WS2 heterostructures have large chirality. Our work contributes to a deeper understanding of the nature of the weak interactions and optical properties in 2D stacked materials, which plays a fundamental role in promoting the construction of stable 2D heterostructure configurations and the development of multifunctional 2D devices. The research is conducive to further promoting the basic research and practical development of strong optoelectronic and excitonic 2D heterojunctions devices.

First-principles study of electronic and optical properties of novel 2D TiOS monolayer and bilayer—Dimensionality reduction opens up a band gap in TiOS

The finding of advanced functional materials with superior properties to existing ones to develop cutting-edge technologies for societal advancement is indispensable. We identify a new two-dimensional (2D) TiOS, which opens up a band gap due to the lowering of the dimensionality employing first-principles computations within the framework of density functional theory (DFT) and beyond. Electronic structure estimations reveal that bulk TiOS is metal whereas the 2D-TiOS possesses a band gap of ∼4.5 eV within GW approximation, which is higher than the band gap of 2D-InOF and 2D transition metal dichalcogenides. The computed phonon dispersion curves show that the 2D-TiOS is dynamically stable. The 2D-TiOS has a very high absorption coefficient in the 0–50 eV. Third-order elastic constants (TOECs) of this 2D-TiOS are achieved using DFT and within the adiabatic-connection fluctuation–dissipation theorem in the random phase approximation. Surprisingly, we find a band overlap, indicating that TiOS/TiOS bilayer is a metal. If the incident light frequency surpasses the plasma frequency (60.00 eV), and then the bilayer turns out to be transparent. Our findings suggest that this 2D sheet is a promising alternative for nanotechnology and optoelectronic devices.