MoS2 Nanostructures Research Articles

Orientation dependent thermal behavior of CVD grown few layer MoS2 films

Differently oriented supported MoS2 nanostructures are ideal candidates for various electronic and optoelectronic applications, with their performance influenced by thermal properties and is still not comprehensively studied. In this paper, we study the temperature-dependent Raman response of CVD synthesized horizontally (H-MoS2) and vertically (V-MoS2) oriented MoS2 grown over SiO2-Si substrate from 80 to 333 K. The V-MoS2 shows a relatively higher peak shift, attributed to its smaller contact area with the substrate, giving it a suspended-like characteristic. Then to facilitate quantitative understanding of the non-linear temperature dependency in differently oriented MoS2 films, a physical model incorporating both volume and thermal effect is employed. The greater four-phonon contribution for in-plane mode of H-MoS2 compared to V-MoS2 may be attributed to the larger contact area with the substrate, leading to higher-order scattering due to interface formation. Our study can be leveraged for understanding thermal response in future applications of low-power thermoelectric and optoelectronic devices.

Synthesis, Characterization, and Hydrogen Evolution Reaction Activity of MoS2 Nanostructures Prepared Using Nonionic Surfactant

Molybdenum disulfide (MoS2) has garnered significant interest as an auspicious catalytic material for the hydrogen evolution reaction (HER). Here, MoS2 nanostructures are synthesized using the hydrothermal method with ammonium molybdate tetrahydrate ((NH4)6Mo7O24∙4H2O) as the Mo source; thioacetamide (CH3CSNH2) as the reducing agent and S source; and nonylphenols 9, nonylphenols 40, and polysorbate 80 as the surfactants. The impact of the different nonionic surfactants on the materials is comprehensively investigated. Moreover, the MoS2 fine structure was characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDX), Raman spectroscopy, scanning electron microscopy (SEM), and transmission scanning microscopy (TEM). The HER characteristics of the MoS2 composites are assessed through electrochemical experiments, including linear sweep voltammetry and chronoamperometry measurements. Among the prepared specimens, MoS2/NP 9 exhibits the best electrocatalytic performance in a neutral medium. Furthermore, 240 mV is required to reach the current density of 10 mAcm−2.

Synergetic effect of edge states and point defects to tune ferromagnetism in CVD-grown vertical nanostructured MoS2: A correlation between electronic structure and theoretical study

Room-temperature ferromagnetism (RTFM) exhibited by nanostructured two-dimensional semiconductors for spintronics applications is a fascinating area of research. The present work reports on the correlation between the electronic structure and magnetic properties of defect-engineered nanostructured MoS2 thin films. Low-energy light and heavy-mass ion irradiation have been performed to create defects and tune the magnetic properties of MoS2. Vertical nanosheets with edge termination in the pristine sample have been examined by field emission scanning electron microscopy (FESEM). Deterioration of vertical nanosheets is observed in low-energy Ar+ and Xe+ irradiated samples. High-resolution transmission electron microscopy (HR-TEM) analysis confirmed the sample’s crystallinity and the (002) plane formation. An appreciably high magnetization value of 1.7emu/g was observed for edge-oriented nanostructured pristine MoS2 thin films, and it decreased after ion irradiation. From X-ray photoelectron spectroscopy (XPS) data, it is evident that, due to oxygen incorporation in the sulfur vacancy sites, Mo 5+ and 6+ states increase after ion irradiation. The density functional theory (DFT) calculations suggest that the edge-oriented spins of the prismatic edges of the vertical nanosheets are primarily responsible for the high magnetic moment in the pristine film, and the edge degradation and reduction in sulfur vacancies by the incorporation of oxygen upon irradiation result in a decrease in the magnetic moment.

Exploiting the Tunneling Coffee Ring Effect of Universal Colorimetric Nanomaterials for Ultrafast On-Site Microbial Monitoring.

The coffee-ring effect is an eye-catching circle originating from a material-suspended liquid droplet at a solid substrate after liquid evaporation, but the low speediness has restricted practical applications. When nanomaterial aqueous solutions are dropped onto porous nitrocellulose (NC), the liquid is immediately absorbed through the porous tunnels of paper fibers, and nanomaterials are rapidly enriched on the contact lines between droplets and membranes. We called this ultrafast variant of the coffee ring effect the "tunneling coffee ring" (TCR). When nanomaterial sizes are smaller than that of pores, a larger-diameter ring of nanomaterials quickly materializes. The real-time particle size-dependent TCRs and liquid diffusion rings exhibit a dual-ring pattern on the NC membrane. The tunneling speed of the capillary effect is so fast that the pattern appears within seconds. We apply the TCR effect as a size-surface affinity-particle/fluid separation sensor for bacteria. Dextran-modified Au and MoS2 nanostructures are proposed to be antibody-free microbe kits. Our TCR effect is used to distinguish between particles of different sizes and affinities, which are highly relevant in complicated systems without electricity and equipment in resource-poor settings.

Cobalt doped MoS2: A photoactivated nanomaterial for removal of methylene blue and phenol

This research work reports the study about synthesis, characterizations and Photocatalytic applications of hydrothermally produced MoS2 and Cobalt doped MoS2 nanomaterials to overcome the environmental pollution caused by wastewater. MB dye and Phenol were used as model pollutants for evaluation of photocatalytic proficiency of MoS2 and Cobalt doped MoS2 nanostructures. The well matched ionic radius of Cobalt with host Mo atom increases their probability regarding alteration of nanomaterial’s optical, structural and catalytic properties. The Cobalt incorporation provided the synergistic effect attributed to efficient degradation up to 96 % and 80 % for MB dye and phenol respectively. Additionally, the prepared samples were characterized to elucidate their optical, electronic and structural properties. Scavenger analysis and reusability test had performed to check the role of active species and stability of optimized sample. This study predicts that the fabrication of Cobalt doped MoS2 can be used as potential and promising photocatalyst for industrial applications for wastewater treatment.

Facile synthesis route for bulk production of complex fullerene-like MoS2 nanostructures with enhanced tribological properties.

Molybdenum-based nanoparticles are often used as oil additives to enhance a material's tribological performance. Here, we present a highly efficient synthetic route for the bulk production of two types of MoS2 nanostructures: multi-wall nanotubes and fullerene-like nanostructures. The presented two-step synthesis involves the transformation of ammonium heptamolybdate tetrahydrate and aniline into precursor nanowires, which are later transformed into MoS2 through heating in a H2S, H2 , and argon atmosphere to approximately 800°C. Depending on the heating rate, we successfully grew MoS2 layered compounds in various shapes and sizes. The resulting structures and compositions were characterised by X-ray powder diffraction, Raman spectroscopy, energy-dispersive X-ray spectroscopy, and electron microscopy. To assess the application potential of these MoS2 compounds, they were dispersed in polyalphaolefin (PAO 6) oil. Improved tribological properties were observed compared to typically used transition metal dichalcogenides.

Electrical Study of Changes in Impedance and Internal Parameters of Nano Structures of Molybdenum Disulfide Semiconductor Type (MoS2-2H/3R) with Changes in Temperature

MoS2 nanostructures were prepared using the hydrothermal method by reacting ammonium heptamolybdate tetrahydrate ((NH4)6Mo7O244H2O) with citric acid monohydrate (C6H8O7H2O) in distilled water with the presence of sodium sulfide (Na2S), we have found from the Arenos diagram that the value of the activation energy of (MoS2 -2H/3R) is low and equal to Ea= 0.0505 (e.V). From the atomic force microscope (AFM) images, we found that the size of the surface aggregates of the sample (table - MoS2-2H/3R) ranges between (100-150) n m. From studying the changes in the impedance with different temperatures (T = 15, 30, and 60), we found that impedance is inversely proportional to both the applied frequency and the temperature, and at the frequencies the response corresponding to the temperature reaches a value of (Z = 20 K.Ω, T = 15°C). ) and at temperature (Z = 8.02 K.Ω, T = 30 °C), and at (Z = 17.1 K.Ω, T = 60 °C), It has been shown that the number of electric charge carriers (Nd) increases with increasing temperature. On the contrary, we found a decrease in the number of electronic traps (Ns) and a decrease in the relaxation time τP with increasing temperature.

Unravelling charge carrier dynamics for enhancement of photocatalytic performance in Pd/MoS2 nanocomposites for water remediation of real-world pollutants

In this study, Pd/MoS2 nanocomposites were successfully synthesized incorporating Pd nanoparticles into three-dimensional (3D) flower-like MoS2 nanostructures. The controlled introduction of Pd was aimed to optimize the photocatalytic performance of the resulting nanocomposites, which exhibited exceptional efficiency in degrading various organic pollutants and antibiotic tetracycline (TC) under simulated solar light irradiation. The nanocomposites with an optimized Pd concentration of 2.5 % demonstrated outstanding photocatalytic efficiency, achieving the degradation of Rhodamine B (RhB), Methylene blue (MB), TC by 98 %, 98 %, and 96 %, respectively, with specific interval of 40, 30 and 60 min. The reaction rate constant of the Pd/MoS2 nanocomposites was measured to be 0.7798 min−1 using pseudo first-order rate kinetics. The value is about 19 times higher than that of pure MoS2 (0.00414 min−1) for degradation of RhB. The improved photocatalytic performance of these nanocomposites can be attributed to several factors. Firstly, the incorporation of Pd nanoparticles substantially enhanced their light absorption capabilities, leading to an overall increase in photocatalytic efficiency. Moreover, the presence of Pd contributed to a large surface area, further enhancing the nanocomposite's photocatalytic potential. Importantly, the formation of a built-in electric field at Pd/MoS2 interface facilitated the efficient separation of the electron-hole pairs, extending the life time of these photoinduced charge carriers. This study offers valuable insights into development of MoS2-based photocatalyst, which hold significant promise for addressing water pollution challenges and making substantial contributions to the field of water purification and environmental remediation.

Enhanced photocatalytic degradation of Cr (VI) and organic pollutants using novel 3D/2D MoS2/SnS2 heterostructures for water remediation

In this study, 3D flower-like MoS2 nanostructures were synthesized using a hydrothermal technique to form heterostructures with 2D porous SnS2 nanosheets. The resulting 3D/2D MoS2/SnS2 heterostructures were evaluated for their photocatalytic abilities in removing Cr (VI), tetracycline (TC), and methylene blue (MB) under simulated solar irradiation. The results demonstrate that the MoS2/SnS2 heterostructures significantly outperformed pristine MoS2 and SnS2 in photocatalytic efficiency. Specifically, the MoS2/SnS2 photocatalysts achieved 99.9% degradation of Cr (VI) within 50 min, 96% degradation of TC in the same timeframe, and 99.9% elimination of MB in just 10 min. The reduction rate constant for Cr (VI) reduction by MoS2/SnS2 photocatalysts was 0.117 min−1, surpassing that of pure SnS2 (0.007 min−1) and MoS2 (0.0034 min−1) by 16 and 30 times, respectively. This outstanding performance is attributed to the heterojunction formation between SnS2 and MoS2, which suppresses the recombination of photogenerated charge carriers and provides abundant reactive sites due to their large specific surface area. The proposed photodegradation mechanism illustrates the facilitated migration of photogenerated charge carriers under light irradiation, enabled by the energy band alignment at the MoS2/SnS2 interface. These findings represent a significant advancement in the development of photocatalysts based on 3D flower-like MoS2 and porous SnS2 nanostructures, offering promise for applications in wastewater treatment and environmental remediation.

Wafer scale and substrate-agnostic growth of MoS2 nanowalls for efficient electrocatalytic hydrogen generation in acidic and alkaline media

Emerging as a promising alternative to expensive platinum-based catalysts for electrocatalytic hydrogen evolution reaction (HER), molybdenum disulfide (MoS2) stands out for its favourable thermodynamic properties. However, the catalytic activity of MoS2 is mostly confined to its edges while the basal plane remains inactive, limiting practical applicability. Fabrication of stable MoS2 structures with enhanced active sites on a given surface area still remains a complex task. Here we introduce a substrate-agnostic, metal-organic chemical vapour deposition (MOCVD) method for large-area 3D dendritic nanostructures of 2D MoS2, termed as “MoS2 nanowalls”. Using scanning and transmission electron microscopy (SEM/TEM), we elucidate the growth mechanism of the MoS2 nanowalls and their branched dendritic structure. Even subjected to extreme pH environments (0 and 14) during the HER, the grown MoS2 nanowalls show remarkable stability even after >170 hours of continuous operation and exhibit excellent catalytic activity with 10 mAcm−2 current density achievable by applying low overpotentials (309±2 mV at pH = 0 and 272±2 mV at pH = 14). The presented large-area growth method for inexpensive MoS2 nanowall based catalyst can pave the way for practical applications of water electrolysis cells operating at low voltages (≤1.5 V).

Unveiling thermally driven photoluminescence in CVD grown MoS[formula omitted] dendritic flake

High-quality MoS2 nanostructures were fabricated via chemical vapor deposition technique on SiO2/Si substrate. In this paper, the effect of temperature on the photoluminescence behavior of MoS2 dendritic flake is addressed. We scrutinized the photoluminescence spectra of monolayer and multilayer regions of MoS2 in the temperature range 300 K–680 K. Monolayer and multilayer behavior of MoS2 flakes are confirmed by Raman and Photoluminescence spectroscopy. The excitonic peaks from the multilayer regime become less intense and show a red shift compared to the monolayer PL spectra. Thermally-induced bandgap modulation of MoS2 is demonstrated. The excitonic intensity and peak positions reveal pronounced temperature-dependent changes. These changes are explicable through the increased electron–phonon interaction and lattice rearrangements. Furthermore, first principle calculations are employed to glean insight into the impact of atomic rearrangements on the band gap behavior of MoS2. Our research presents a detailed understanding of thermally driven band gap modulation of monolayer and multilayer MoS2, which is essential for designing optoelectronic devices.

Exploring the multifunctionality of MoS2 and MoSe2 nanostructures: Enhanced ammonia sensing, antimicrobial activity and organic dye adsorption

Nanostructured materials have emerged as a focal point in materials science, primarily due to their unique physical and structural characteristics that facilitate a wide range of applications. Multifunctional activity derived from a single material has been attracting attention recently. This study focuses on synthesizing the Molybdenum disulfide (MoS2) and Molybdenum diselenide (MoSe2) using the hydrothermal method of synthesis. The nanostructures thus produced were studied for various environmental remediation applications, including ammonia gas sensing, antimicrobial activities, and the removal of methyl orange (MO) dye from aqueous solutions. Herein, the flower-like MoS2 nanostructures exhibit remarkable ammonia-sensing capabilities with a response (Δ R/Rair%) of 100 % at room temperature when exposed to 20 ppm of ammonia gas. Additionally, they were also effective in the removal of MO from aqueous solutions. Furthermore, the antimicrobial activity of the synthesized samples was also studied against Escherichia Coli (E. Coli) (MTCC443) and Saccharomyces cerevisiae (MTCC170) using the agar diffusion method. The antibacterial activity of MoS2 and MoSe2 against E. coli produced inhibition zones of 18 mm and 22 mm, respectively. The antifungal activity against Saccharomyces cerevisiae resulted in inhibition zones of 11 mm and 16 mm, respectively, for 0.1 μg of MoS2 and MoSe2. The results indicated that MoSe2 exhibits superior antibacterial and antifungal activities compared to MoS2. This enhanced activity is likely attributable to the nanorod-like morphology of MoSe2, which facilitates easier penetration into microbial cell walls. Overall, this study underscores the multifunctional potential of these synthesized nanostructured materials, highlighting their applicability in environmental remediation.

Cysteine-Induced Chirality Evolution of Molybdenum Disulfide Nanodots from a Bottom-Up Strategy.

The transfer of chirality from molecules to synthesized nanomaterials has recently attracted significant attention. Although most studies have focused on graphene and plasmonic metal nanostructures, layered transition metal dichalcogenides (TMDs), particularly MoS2, have recently garnered considerable attention due to their semiconducting and electrocatalytic characteristics. Herein, we report a new approach for the synthesis of chiral molybdenum sulfide nanomaterials based on a bottom-up synthesis method in the presence of chiral cysteine enantiomers. In the synthesis process, molybdenum trioxide and sodium hydrosulfide serve as molybdenum and sulfur sources, respectively. In addition, ascorbic acid acts as a reducing agent, resulting in the formation of zero-dimensional MoS2 nanodots. Moreover, the addition of cysteine enantiomers to the growth solutions contributes to the chirality evolution of the MoS2 nanostructures. The chirality is attributed to the cysteine enantiomer-induced preferential folding of the MoS2 planes. The growth mechanism and chiral structure of the nanomaterials are confirmed through a series of characterization techniques. This work combines chirality with the bottom-up synthesis of MoS2 nanodots, thereby expanding the synthetic methods for chiral nanomaterials. This simple synthesis approach provides new insights for the construction of other chiral TMD nanomaterials with emerging structures and properties. More significantly, the as-formed MoS2 nanodots exhibited highly defect-rich structures and chiroptical performance, thereby inspiring a high potential for emerging optical and electronic applications.

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.

Synthesis of Binder-Free, Low-Resistant Randomly Orientated Nanorod/Sheet ZnS-MoS2 as Electrode Materials for Portable Energy Storage Applications.

The scientific community needs to conduct research on novel electrodes for portable energy storage (PES) devices like supercapacitors (S-Cs) and lithium-ion batteries (Li-ion-Bs) to overcome energy crises, especially in rural areas where no electrical poles are available. Herein, the nanostructured MoS2 and ZnS-MoS2 E-Ms consisting of nanoparticles/rods/sheets (N-Ps-Rs-Ss) are deposited on hierarchical nickel foam by a homemade chemical vapor deposition (H-M CVD) route. The X-ray diffraction patterns confirm the formation of polycrystalline films growing along various orientations, whereas the field-emission scanning electron microscope analysis confirms the formation of N-Ps-Rs-Ss. The change in structural and microstructural parameters indicates the existence of defects improving the energy storage ability of the deposited ZnS-MoS2@Ni-F electrodes. The specific capacitances of MoS2@Ni-F and ZnS-MoS2@Ni-F electrodes are found to be 1763 and 3565 F/g at 0.5 mV/s and 1451 and 3032 F/g at 1 A/g, respectively. The growing behavior of impedance graphs indicates their capacitive nature; however, the shifting of impedance curves toward y-axis indicates that the increasing diffusion rates due to the formation of nanostructures of ZnS-MoS2 results in low impedance. An excellent energy storage performance, minimum capacity fading, and improved electrical conductivity of the deposited E-Ms are due to the combined contributions of the electrical double layer and pseudocapacitor nature, which is again confirmed by theoretical Dunn's model. The absence of charge transfer resistance and good capacitance retention (95%) even after 10,000 cycles indicates that the deposited E-Ms are better for PES devices like S-Cs and Li-ion-Bs than MoS2 E-Ms. The assembled asymmetric supercapacitor device exhibited the maximum specific capacitance = 996 F/g, energy density = 354-285 W h/kg, power density = 2400-24,000 W/kg, capacitance retention = 95% and Coulombic efficiency = 100% even after a long charging-discharging of 10,000 cycles.

Solution-processed MoS2 nanostructures and thermal oxidization on carbon fabric with enhanced thermopower factor for wearable thermoelectric application

Miniaturization of electronic devices has become the new phase of modern technology. Wearable Thermoelectric Generators (WTEG), being flexible, lightweight, self-sustained, and safe are the only replacement for conventional batteries for mobile applications. Molybdenum Disulfide (MoS2), a graphene akin compound having diverse transport behaviour and low thermal conductivity is one of the most preferable candidates for thermoelectric application. However, limited reports are available on MoS2 for Wearable thermoelectric applications. In this study, we have accomplished successful growth of MoS2 nanostructures on conductive carbon fabric via one step hydrothermal method and the effect of thermal oxidation of MoS2 has been studied at various annealing temperature. The structural and elemental analysis confirms the transformation of MoS2 into MoO3. Annealing creates an MoS2/MoO3 interface thus enhancing the carrier mobility resulting in enhancement of power factor (481 nW.m−1K−2) of the sample annealed at 200 °C (M1) by 1.29 times than that of pristine MoS2. The sample possessing high performance has been employed to fabricate a WTEG and its real time output has been measured. The design and operating conditions of the device is studied and optimized to obtain the output open circuit voltage as high as 6.4 mV. This paves a promising route to fabricate self- powered wearable biomedical devices.

Nanotubes and other nanostructures of VS2, WS2, and MoS2: Structural effects on the hydrogen evolution reaction

Vanadium sulfide (VS2) is a layered transition metal dichalcogenide (TMD), comparable in crystal structure to the well-known MoS2 and WS2. Theoretical predictions attribute much potential to VS2, since it is metallic-like and has an active basal plane, essential for catalytic performance. However, it is much less studied than other members of the TMD family due to the difficulties in synthesizing specific structures with controlled properties. Here we present unique structures of VS2 nanotubes and conduct a comparative study with other well-known inorganic nanotubes and nanostructures of MoS2 and WS2. We evaluate the effect of the curvature and strain, the abundance of surface defects, and the availability of surface sites in various structures by electrochemical methods. We show that MoS2 has the best intrinsic activity, which is enhanced by an extensive electrochemical surface area. The woven-like structure of the MoS2 nanotube walls provides a combined effect of strain, crystallinity, and defects. For WS2 structures, the strained surface of the nanotubes results in sites with higher intrinsic activity than the edge sites, but structures such as the nano-triangles, which provide a higher number of edge sites, exhibit competing activity. As for the VS2 structures, although theoretical calculations predict optimal active sites for the hydrogen evolution reaction (HER), they are extremely sensitive to stoichiometry variations that hamper their catalytic activity. Our findings contribute insights to the improvement and design of VS2–based nanocatalysts for the HER and shed light on the general factors that govern the activity in the unique TMD nanotubes family.

Nanostructured MoS2 grafted by anthraquinone for energy storage

Two-dimensional materials such as molybdenum disulfide (MoS2) can be employed as an electrode material in energy systems due its good electrical conductivity and high reachable capacity/capacitance. We demonstrate the concept of a covalent modification of nanostructured MoS2 with anthraquinone (AQ) molecules through diazonium salt chemistry for electrochemical capacitors and lithium-ion storage. AQ molecules are chemically bonded to MoS2 which was proved experimentally by spectroscopic techniques. Here, AQ is grafted (ca. 20 wt%) to the outer surface of nanostructured MoS2, but also confined within the MoS2 interlayer spacing. Modified AQ-MoS2 exhibited faradaic response which improved the overall charge stored from 191 F g−1 (461 F cm−3) to 263 F g−1 (631 F cm−3) at 0.2 A g−1 in 1 M H2SO4. The process of intercalation of ions within interlayer spacing of AQ-MoS2 was not hindered by the presence of confined AQ molecules. Impedance spectroscopy and voltammetry analysis revealed comparable non-diffusion limited response of MoS2 before and after modification. The MoS2 modification was likely conducted on the defect sites limiting the catalytic activity of MoS2 towards hydrogen evolution improving stability of electrodes. In organic medium, the pseudocapacitive response of MoS2, enhanced by additional redox reactions of grafted AQ was observed during lithium-ion storage.

Low-temperature growth of MoSe2 and WSe2 nanostructures on flexible Mo and W metal foils

Low-temperature growth of MoSe2 and WSe2 nanostructures on flexible Mo and W metal foils

Electronic and optical properties of S vacancy and Br and I doped monolayer MoS2: A first-principle study

This study investigated the energy band structure (BS), electronic state density, and optical properties of monolayer molybdenum disulfide (ML-MoS2) with undoped, sulfur vacancy (VS), bromine (Br), and iodine (I) doped MoS2 systems using the first-principle approach based on density functional theory (DFT). Our results show that compared to undoped MoS2 system, Br, and I doped MoS2 systems induced lattice distortions. In addition, and the bandgap widths was reduced in VS, Br, and I doped systems, thereby effectively suppressing the compounding of electron–hole pairs. Moreover, the recombination rate of electron–hole pairs was reduced, which in turn increased the mobility of electrons transferred from the valence band (VB) to the conduction band (CB). Moreover, the VS and Br doped systems exhibited superior optical properties compared to undoped MoS2 system. Notably, the VS system exhibited the best optical properties, thereby demonstrating the strongest polarization capability. Our findings pave the way for realizing electronic devices and photocatalytic materials on MoS2 nanostructures.