3d Transition Metal Research Articles

Computational Insights into the Effect of Ligands and Transition-Metal Centers on the Mechanism and Regioselectivity of Hydrosilylation of Alkenes.

Development of sustainable synthetic methods for the hydrosilylation of alkenes, catalyzed by 3d transition metals, offers a promising alternative to traditional noble metal catalysts. This study presents a computational mechanistic investigation into the hydrosilylation of alkenes, focusing on the role of ligands and metal centers in modulating the reaction's mechanism and regioselectivity. The ligand's electronic and steric properties were found to modulate the regioselectivity for cobalt catalysts, with phosphine ligand (xantphos) promoting higher linear selectivity compared to nitrogen-based ligand (mesPDI). The energy decomposition analysis reveals that the xantphos ligand favors linear products due to stronger electrostatic and orbital interactions despite increased steric repulsion. The metal center also plays a crucial role, with cobalt catalysts favoring the modified Chalk-Harrod mechanism for branched product formation in the presence of PNN ligand (iPrPCNNMe), due to lower activation barriers in alkene insertion. Beneficial electrostatic and orbital interactions predominate, rendering the alkene insertion transition state for cobalt more favorable compared to that for iron. This work provides a comprehensive understanding of how ligand and metal center effects can be harnessed to control regioselectivity in hydrosilylation reactions.

Proposed hydrogen kagome metal with charge density wave state and enhanced superconductivity

The d-transition kagome metals provide a novel platform for exploring correlated superconducting state intertwined with charge ordering. However, the force of charge-density-wave (CDW) and superconductivity (SC) formation, and the mechanism underlying electron pairing remain elusive. Here, utilizing our newly developed methodology based on electride states as fingerprints, we propose a novel class of hydrogen-kagome superconductors AH3Li5 (A = C, Si, P) with ideal kagome band characteristics and elucidate the electron-phonon coupling (EPC) mechanism responsible for electron pairing. The representative compressed PH3Li5 and CH3Li5 demonstrates impressive superconducting transition temperatures (Tcs) of 120.09 K and 57.18 K, respectively. Importantly, the CDW competes with SC thus resulting in a pressure-driven dome-shaped SC in CH3Li5, where the CDW order was induced by both EPC and Fermi surface nesting. Our study presents a scientific method for identifying high-Tc hydrogen-kagome metals and provides new avenues to fundamentally understand the underlying mechanism of CDW and SC, thereby guiding future experimental investigations.

Two-Dimensional MXene-Based Functional Composites for Photocatalysts: Current Status and Perspectives

Abstract: MXenes, as novel two-dimensional (2D) transition metal carbides, nitrides or carbonitrides, have excellent metal conductivity, high carrier mobility, and surface-terminated groups regulated band structure. It can be thus used as a cocatalyst in photocatalytic systems to improve the photocatalytic properties. This review represented recent research progress on the controllable construction of MXene-based functional composites with zero-dimensional (0D), one-dimensional (1D), 2D, and three-dimensional (3D) semiconductor photocatalysts and their applications for photocatalysts. Extensive information related to 2D MXene-Based composites for photocatalysts and their associated patents were collected. The construction methods and photocatalytic enhancement mechanisms of 2D MXene-based composite photocatalysts were given. Due to their excellent physical and chemical properties, 2D MXene composites have been widely used in pollutant removal, hydrogen production, CO2 reduction, and nitrogen fixation. Through the construction of 2D MXene-based functional composite photocatalysts with novel structures and excellent performance, it provides a new perspective for the design and construction of high-efficiency photocatalysts. The future research directions of MXene-based composite photocatalysts was proposed.

Two-dimensional ASEP model to study density profiles in CVD growth

The growth of two-dimensional (2D) transition metal dichalcogenides using chemical vapor deposition has been an area of intense study, primarily due to the scalability requirements for potential device applications. One of the major challenges of such growths is the large-scale thickness variation of the grown film. To investigate the role of different growth parameters computationally, we use a 2D asymmetric simple-exclusion process (ASEP) model with open boundaries as an approximation to the dynamics of deposition on the coarse-grained lattice. The variations in concentration of particles (growth profiles) at the lattice sites in the grown film are studied as functions of parameters like injection and ejection rate of particles from the lattice, time of observation, and the right bias difference between the hopping probabilities towards right and towards left) imposed by the carrier gas. In addition, the deposition rates at a given coarse-grained site is assumed to depend on the occupancy of that site. The effect of the maximum deposition rate, i.e., the deposition rate at a completely unoccupied site on the substrate, has been explored. The growth profiles stretch horizontally when either the evolution time or the right bias is increased. An increased deposition rate leads to a step-like profile, with the higher density region close to the left edge. In 3D, the growth profiles become more uniform with the increase in the height of the precursor with respect to the substrate surface. These results qualitatively agree with the experimental observations.

Computational screening and investigation of ligand effect on TM single atom catalyst for hydrogen evolution reaction

Here, we studied the stability, electronic characteristics, and HER catalytic performance of a transition metal single atom catalysts, both with and without the presence of chlorine ligand. The findings indicate that all catalysts, except for Au, Au-Cl, Ag, Ag-Cl, are thermodynamically stable. We found 3d transition metals are more stable than those in the 4d and 5d series. Ag-Cl, Sc, Ag, Fe-Cl, and Cr-Cl have the poorest electrochemical stability. We found a negative Pearson correlation between Fermi energy and formation energy for TM-Cl, which is opposite to the trend observed for bare TM catalysts. The higher HER activity of chlorine bonded system for the early 3d TM suggests that the downshifting of the d-band center facilitates the activity. We also observed a periodic trend in the d-band center for both TM and TM-Cl systems. Mn-Cl, Cr-Cl, Ti-Cl, Fe-Cl, V-Cl and Zn emerged as the superior catalysts in our study series.

Solution-processed tungsten diselenide as an inorganic hole transport material for moisture-stable perovskite solar cells in the n-i-p architecture

Some of the obstacles to the commercialization of perovskite solar cells (PSCs) are their long-term moisture stability and material cost of the constituent layers, such as the commonly used spiro-OMeTAD hole transport layer (HTL). Replacing the spiro-OMeTAD with low-cost inorganic hole transport materials (HTMs) are important to further elevate the attractiveness of PSCs for commercialization. Perovskite-compatible, solution-exfoliated two-dimensional (2D) transition metal dichalcogenides (TMDCs) are being considered as viable candidates for inorganic HTMs. We consider one such TMDC, WSe2 which was chemically exfoliated using dichlorobenzene (DCB), a perovskite-compatible solvent, as it was integrated with triple cation perovskite absorbers within the solar cell stack. The WSe2 HTL required heat treatment processes to be maintained below 100 °C in order to preserve the integrity of the underlying perovskite; despite this lower temperature post treatment process, the structural morphology of the film revealed its dense and pinhole-free nature. Temperature-dependent transport studies conducted on the WSe2 film provided evidence of its semiconducting character and its ability to extract holes well from the underlying triple-cation Cs0.05FA0.79MA0.16PbI2.45Br0.55 absorber. The inorganic HTL offered better environmental stability in moisture-rich environments of up to 60 % relative humidity, in comparison to spiro-OMeTAD HTL-based devices which degraded faster as a result of pinholes.

Strategic Design for High-Efficiency Oxygen Evolution Reaction (OER) Catalysts by Triggering Lattice Oxygen Oxidation in Cobalt Spinel Oxides.

High-efficiency catalysts with refined electronic structures are highly desirable for promoting the kinetics of the oxygen evolution reaction (OER) and enhancing catalyst durability. This study comprehensively explores strategies involving metal doping and oxygen vacancies for enhancing the acidic OER catalytic activity of Co3O4. Through extensive screening of 3d and 4d transition metals using density functional theory (DFT) simulations, we demonstrate that the incorporation of metal dopants and oxygen vacancies into Co3O4 potentially triggers a transition from the adsorbate evolution mechanism (AEM) to the lattice oxygen oxidation mechanism (LOM) in the oxygen evolution reaction (OER). While the formation of the O-O bond in the intermediate *OOH poses challenges, a significantly reduced overpotential facilitates efficient conversion of O to O2 through the LOM in *OH and lattice oxygen. Additionally, we find that Mn doping can significantly improve the stability of the catalyst. Building upon the rationale above, we employed a dual doping strategy in subsequent experiments to enhance both the activity and stability. Our final design involved the codoping of Mn and Ru in Co3O4, along with an appropriate amount of oxygen vacancies. This catalyst demonstrates a low overpotential (η10 = 230 mV) compared to pure Co3O4 and maintains stable operation for over 120 h, representing a 12-fold increase. By exploring and harnessing the LOM, more efficient, stable, and cost-effective OER catalysts can be designed, providing crucial support for technologies such as water electrolysis in clean energy.

Excitonic-Vibrational Interaction at 2D Material/Organic Molecule Interfaces Studied by Time-Resolved Sum Frequency Generation

The hybrid heterostructures formed between two-dimensional (2D) materials and organic molecules have gained great interest for their potential applications in advanced photonic and optoelectronic devices, such as solar cells and biosensors. Characterizing the interfacial structure and dynamic properties at the molecular level is essential for realizing such applications. Here, we report a time-resolved sum-frequency generation (TR-SFG) approach to investigate the hybrid structure of polymethyl methacrylate (PMMA) molecules and 2D transition metal dichalcogenides (TMDCs). By utilizing both infrared and visible light, TR-SFG can provide surface-specific information about both molecular vibrations and electronic transitions simultaneously. Our setup employed a Bragg grating for generating both a narrowband probe and an ultrafast pump pulse, along with a synchronized beam chopper and Galvo mirror combination for real-time spectral normalization, which can be readily incorporated into standard SFG setups. Applying this technique to the TMDC/PMMA interfaces yielded structural information regarding PMMA side chains and dynamic responses of both PMMA vibrational modes and TMDC excitonic transitions. We further observed a prominent enhancement effect of the PMMA vibrational SF amplitude for about 10 times upon the resonance with TMDC excitonic transition. These findings lay a foundation for further investigation into interactions at the 2D material/organic molecule interfaces.

Exclusive Generation of Single-Atom Sulfur for Ultrahigh Quality Monolayer MoS2 Growth.

Preparation of high-quality two-dimensional (2D) transition metal dichalcogenides (TMDCs) is the precondition for realizing their applications. However, the synthesized 2D TMDCs (e.g., MoS2) crystals suffer from low quality due to the massive defects formed during the growth. Here, we report single-atom sulfur (S1) as a highly reactive sulfur species to grow ultrahigh-quality monolayer MoS2. Derived from battery waste, sulfurized polyacrylonitrile (SPAN) is found to be exclusive and efficient in releasing S1. The monolayer MoS2 prepared by SPAN exhibits an ultralow defect density of ∼7 × 1012 cm-2 and the narrowest photoluminescence (PL) emission peak with full-width at half-maximum of ∼47.11 meV at room temperature. Moreover, the statistical resonance Raman and low-temperature PL results further verify the significantly lower defect density and higher optical quality of SPAN-grown MoS2 than those of the conventional S-powder-grown samples. This work provides an effective approach for preparing ultrahigh-quality 2D single crystals, facilitating their industrial applications.

Fabrication of MXene-TiO2 nanotube composite and their electrochemical study in acidic and alkaline medium

MXenes, a novel class of two-dimensional (2D) transition metal carbides, nitrides, and carbonitrides, have emerged as promising electrocatalysts for the hydrogen evolution reaction (HER) due to their remarkable electrical conductivity, exceptional structural and chemical stability, and large active surface area. In this study, we synthesized a 1D/2D Ti3C2 MXene-TiO2 nanotube (TNT) composite via electrostatic self-assembly method. Field emission scanning electron microscopy (FE-SEM) confirmed the distinctive accordion-like, multilayered morphology of Ti3C2Tx MXene, while X-ray diffraction (XRD) provided the crystalline phase of the composite. High-resolution transmission electron microscopy (HR-TEM) revealed an average particle size of 38.41 nm for the MXene-TNT nanocomposite. Additionally, X-ray photoelectron spectroscopy (XPS) confirmed the composite composition, highlighting the synergistic integration of MXene and TiO2 nanotube that enhances electrical interactions and contributes to superior catalytic performance. Electrochemical performance was assessed using cyclic voltammetry (CV), linear sweep voltammetry (LSV), and electrochemical impedance spectroscopy (EIS) in both acidic and alkaline media. Among the composites, the MXene-TNT (1:10) loading demonstrated a low Tafel slope of 65 mV/dec in acidic media, indicative of enhanced mass transfer properties. In alkaline media, the MXene-TNT (1:5) composite exhibited a Tafel slope of 160 mV/dec for HER, with kinetic performance proving more favorable in the acidic environment. Additionally, the composite displayed a Tafel slope of 149 mV/dec for the oxygen evolution reaction (OER) in acidic media. This study demonstrates a feasible approach for developing high-performance, cost-effective electrocatalytic materials for efficient hydrogen production, utilizing MXene as a co-catalyst.

Mechanistic insight into the catalytic activities of metallic sites on nitrogen-doped graphene quantum dots for CO2 hydrogenation

The origin of selectivity and activity of the CO2 hydrogenation reaction on single-atom catalysts composed of three adjacent 3d transition metals (Fe, Co, and Ni) supported on N-doped graphene quantum dots were systematically investigated and compared using density functional theory (DFT) calculations, natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM) analysis. This study reveals that π-backbonding between the metal and CO2* does not occur and [CO2]δ+ species drive the reaction. The CO2* reacts with H2 via the Eley-Rideal (ER) mechanism by using the synergistic effects of the N site. The higher the partial positive charge on the C atom, the lower the Ea of the reaction. Subsequently, a tautomerization reaction, which is facilitated by hydrogen bonding, occurs and hydrogen is transferred to HCOO* resulting in the formation of CHOOH*. This study shows the selective formation of formic acid from CO2 is accessible on these SACs and Fe-SAC is the best one between these three catalysts. Although CO2 is more inert than formic acid the H2 molecule reacts with the adsorbed formic acid more difficult than the adsorbed CO2. It is because the hydrogenation of formic acid causes C-H bond formation resulting in failure of the coordinated O atom's octet and the unstable H2COOH* is formed. This step is the rate-determining step of HOCH2OH formation from CO2, with Ea of 1.94, 2.03, and 2.23 eV for Fe, Co, and Ni, respectively. Finally, the system undergoes another tautomerization reaction resulting in the formation of HOCH2OH (formaldehyde monohydrate).

High-Fidelity Transfer of 2D Semiconductors and Electrodes for van der Waals Devices.

As traditional silicon-based materials almost reach their limits in the post-Moore era, two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been regarded as next-generation semiconductors for high-performance electrical and optical devices. Chemical vapor deposition (CVD) is a widely used technique for preparing large-area and high-quality TMDCs. Yet, it suffers from the challenge of transfer due to the strong interaction between 2D materials and substrates. The traditional PMMA-assisted wet etching method tends to induce damage, wrinkles, and inevitable polymer residues. In this work, we propose an etch-free and clean transfer method via a water intercalation strategy for TMDCs, ensuring a high-fidelity, wrinkle-free, and crack-free transfer with negligible residues. Furthermore, metal electrodes can also be transferred via this method and back-gate field-effect transistors (FETs) based on CVD-grown monolayer WSe2 with van der Waals (vdW) metal/semiconductor contacts are fabricated. Compared to the PMMA-assisted transfer method (∼1.2 cm2 V-1 s-1 hole mobility with ∼2 × 106 ON/OFF ratio), our high-fidelity transfer method significantly enhances the electrical performance of WSe2 FET over one order of magnitude, achieving a hole mobility of ∼43 cm2 V-1 s-1 and a high ON/OFF ratio of ∼5 × 107 in air at room temperature.

Single-Atom catalysts supported by nanographene networks for efficient CO2 electroreduction: A first-principles study

Single-atom materials based on novel 2D nanographene networks and 3d transition metal atoms are constructed. Their structural and thermal stabilities in addition to the catalytic performance toward CO2 reduction are investigated using DFT calculations. Single metal atoms namely, Sc, Ti... Zn are strongly held by the pore C-atoms with high binding energy. Moreover, the dynamical and thermal stabilities are proved by the real vibrational frequencies and the molecular dynamics simulations at 500 K. Comparing the free energy of hydrogen evolution with that of the determinant intermediate in CO2 reduction shows that all the 3d metals, except Cu and Mn, are selective to CO2 reduction. Although the 3d single atom catalysts require a high potential for the overall CO2 conversion to CH3OH or CH4, they show exceptional catalytic performance toward CO2 to CO conversion. The calculated overpotential for CO-production using Sc and Ti is extremely low at 0.13 V making them competitive with the expensive Pt-catalysts. The overall CO2 reduction can be enhanced by considering 4d metals; for instance, an Au-based catalyst significantly reduces the overall energy required for CO2 conversion to CH3OH. Therefore, the constructed single-atom materials with high stability and promising catalytic activity are potential candidates for CO2 electrolysis.

Insights on bio-medical, quantum, and optoelectronic applications of 2D transition metal dichalcogenides–a review

Insights on bio-medical, quantum, and optoelectronic applications of 2D transition metal dichalcogenides–a review

The Electron‐Rich Interface Regulated MBene by S‐Bridge Guided to Enhance Nitrogen Fixation under Environmental Conditions

AbstractThe underutilization of active sites limits the performance enhancement of 2D transition metal boride (MBene) in electrocatalytic nitrogen reduction reaction (NRR). Herein, a highly efficient NRR electrocatalyst with S atoms bridging Fe and Mo atoms on the surface of MBene is successfully constructed by using an active site electron optimization strategy, which increases the charge density around the Mo active site and enhances the activation ability of the catalyst to N2 molecules. It is noteworthy that FeS2‐MBene demonstrates a low intrinsic potential for NRR (−0.2 V vs RHE). It is more favorable for the adsorption of nitrogen atoms in comparison to hydrogen atoms, thereby it can effectively inhibit the hydrogen evolution reaction (HER). Under a potential of −0.2 V versus RHE, the ammonia yield rate is 37.13 ± 1.31 µg h−1 mg−1, and the FE is 55.97 ± 2.63%. Density functional theory (DFT) calculations demonstrate that Mo on the surface of MBene serves as a site for the adsorption of N2. The formation of the heterostructure enhances electron transfer, resulting in the Mo active site becoming an electron‐rich state in favor of subsequent hydrogenation steps. This work offers significant insights into the design and utilization of 2D MBene‐based catalysts in NRR.

Structure and Magnetic Properties of a Family of Two-Leg Spin Ladder Compounds Ba2RE2Ge4O13 (RE = Pr, Nd, and Gd-Ho).

Compared with the intensive investigation on 3d transition metal (TM)-based spin ladder compounds, less attention has been paid to the ones constructed by rare earth (RE) ions. Herein, we report a family of RE-based spin ladder compounds Ba2RE2Ge4O13 (RE = Pr, Nd, Gd-Ho) crystallized into a monoclinic structure with the space group C2/c. The RE ions are arranged on a two-leg spin ladder motif along the b-axis, where the rung and leg exchange interactions are bridged via RE-O-RE pathways and RE-O-Ge-O-RE routes, respectively. Moreover, the much shorter rung distance in RE2O12 dimer units than the leg distance suggests that Ba2RE2Ge4O13 compounds are strong-rung spin ladder systems. All of the synthesized Ba2RE2Ge4O13 (RE = Pr, Nd, Gd-Ho) compounds exhibit dominant antiferromagnetic (AFM) interactions and the absence of magnetic order down to 1.8 K. Among the family members, Ba2Dy2Ge4O13 can be described by Jeff = 1/2 Kramers doublet states, and the low-temperature specific heat indicates the coexistence of the spin-dimerized state with a broad maximum at ∼2.4 K and long-range AFM order with TN = 0.81 K. This family of Ba2RE2Ge4O13 compounds thereby provides a rare platform to investigate the novel spin ladder physics constructed by 4f electrons.

Multiple conformal-contact transfer of large-area crack-free transition metal dichalcogenide stacks

Abstract Atomically-thin two-dimensional (2D) transition metal dichalcogenides (TMDs) have emerged as an ideal platform for both physics investigation and device applications. By stacking different layers into homo- or hetero-structures, an extra degree of freedom is involved in further tuning their properties, thereby boosting scenarios in twistronics, moiré photonics and optoelectronics. However, interfacial imperfections such as contaminations and cracks, frequently occur during the layer stacking sequence and accumulate layer by layer, greatly degenerating the interface quality. In this study, we developed a multiple conformal-contact transfer method to construct TMD stacks with crack-free intrinsic interfaces. The design of a deformable buffer layer is crucial to guarantee the conformal contact and intact transfer of each layer, contributing to the successful construction of centimetre-scale TMD stacks up to 8 layers. Precise control over spatial location and interlayer twist angle is also feasibly achieved, evidenced by the stacking-dependent interlayer exciton (IE) effects in WS2-WSe2 heterostructures. This work provides a facile and precise approach for architecting 2D stacks with perfect interfaces, which will further accelerate the customized design for their device functionalization.

Accurate Thermochemistry with Multireference Methods: A Stress Test for Internally Contracted Multireference Coupled-Cluster Theory.

The internally contracted multireference coupled-cluster method with single, double and perturbative triple excitations, icMRCCSD(T), was tested for its performance in the context of computational high-accuracy thermochemistry. The results were gauged against the standard single-reference coupled-cluster hierarchy with up to 5-fold excitations. The test set comprised of a selection of first-row dinuclear compounds and the three 3d-transition metal compounds MnH, FeH, and CoH. The results revealed two problems with the current formulation of icMRCCSD(T). First, the choice of the Dyall Hamiltonian as the zeroth-order Hamiltonian, which leads to a biased description of the different orbital subspaces and particularly poor results for the atomic correlation energies, and second, the tendency to overestimate the perturbative correction for triply excited clusters, in particular in the presence of open shells and correspondingly low orbital-energy gaps. The two problems could be solved by resorting to the effective Fock operator as zeroth-order Hamiltonian and by adopting a modified amplitude equation that includes terms quadratic in the pair clusters. A similar modification was recently proposed by Masios et al. (Phys. Rev. Lett. 2023, 131, 186401) in the context of applying single-reference coupled-cluster theory to systems with small or vanishing band gaps and we chose the acronym '(cT*) correction' in analogy to that work. In contrast to the work of Masios et al., additional terms including single excitation clusters were omitted, as these again lead to an overestimation of correlation effects in more difficult cases. We also tested another alternative for the zeroth-order Hamiltonian and additional higher-order corrections for the correlation energy. These extensions did not significantly improve the results and were also computationally more demanding. The improved icMRCCSD(cT*)F method yields very accurate results with errors, relative to accurate benchmarks, better than 2 kJ/mol for total energies and atomization energies for the entire set of examples considered in this work.

Engineering MXene Surface via Oxygen Functionalization and Au Nanoparticle Deposition for Enhanced Electrocatalytic Hydrogen Evolution Reaction.

MXene, a family of 2D transition metal carbides and nitrides, presents promising applications in electrocatalysis. Maximizing its large surface area is key to developing efficient non-noble-metal catalysts for the hydrogen evolution reaction (HER). In this study, oxygen-functionalized Ti3C2Tx MXene (Ti3C2Ox) is synthesized and deposited gold nanoparticles (Au NPs) onto it, forming a novel composite material, Au-Ti3C2Ox. By selectively removing other functional groups, mainly -O functional groups are retained on the surface, directing electron transfer from Au NPs to MXene due to electronic metal-support interaction (EMSI), thereby improving the catalytic activity of the MXene surface. Additionally, the interaction between Au NPs and -O functional groups further enhanced the overall catalytic activity, achieving an overpotential of 62 mV and a Tafel slope of 40.1 mV dec-1 at a current density of -10 mA cm-2 in 0.5 m H2SO4 solution. Density functional theory calculations and scanning electrochemical microscopy with ≤150 nm resolution confirmed the enhanced catalytic efficiency due to the specific interaction between Au NPs and Ti3C2Ox. This work provides a surface modification strategy to fully utilize the MXene surface and enhance the overall catalytic activity of MXene-based catalysts.

Electrically Controlled Excitons, Charge Transfer Induced Trions, and Narrowband Emitters in MoSe2-WSe2 Lateral Heterostructure.

Controlling excitons and their transport in two-dimensional (2D) transition metal dichalcogenide heterostructures is central to advancing photonics and electronics on-chip integration. We investigate the controlled generation and manipulation of excitons and their complexes in monolayer MoSe2-WSe2 lateral heterostructures (LHSs). Incorporating graphene as a back gate and edge contact in a field-effect transistor geometry, we achieve the precise electrical tuning of exciton complexes and their transfer across interfaces. Photoluminescence and photocurrent maps at 4 K reveal the synergistic effect of the local electric field and interface phenomena in the modulation of excitons, trions, and free carriers. We observe spatial variations in the exciton and trion densities driven by exciton-trion conversion under electrical manipulation. Additionally, we demonstrate controlled narrow-band emissions within the LHS through carrier injection and electrical biasing. Density functional theory calculation reveals significant band modification at the lateral interfaces. This work advances exciton manipulation in LHS and shows promise for next-generation 2D quantum devices.