Distinct Electronic Structures Research Articles

A-Site Cations Impact on Nonradiative Recombination, Mobility, and Defect Dynamics in Sn-Based Perovskites.

Sn-based perovskites with different cations in the A-site exhibit distinct electronic structures and dynamic properties. By utilizing time-dependent density functional theory and nonadiabatic molecular dynamics, we demonstrate that larger FA cations decrease wave function overlap between initial and final states and slow down nuclear motion. In the case of FASnI3, this alteration decreases the nonadiabatic coupling and increases the nonradiative electron-hole recombination time by 130% and 76%, respectively, compared to CsSnI3 and MASnI3 (CH3NH3SnI3). Furthermore, A-site modification significantly improves electron mobility and changes the properties of defects in FASnI3 (HC(NH2)2SnI3), which achieves higher electron mobility through a polar optical phonon-dominated scattering mechanism and exhibits higher defect formation energy and migration barriers of A-site cations due to increased steric hindrance, relative to CsSnI3 and MASnI3. These results emphasize the critical function of A-site cation substitution in controlling nonradiative recombination dynamics, electron mobility, and defect characteristics in Sn-based perovskites and provide theoretical insights for the advancement of novel lead-free perovskite materials.

“Enhancing wastewater treatment: DFT and experimental insights into ZnO-implanted TiO2 Z-scheme photocatalyst mediated via Smilax aspera"

This comprehensive study aimed to optimize the performance of photogenerated carriers in catalytic and optoelectronic systems by effectively separating electron-hole pairs. Green-synthesized TiO₂ nanoparticles (average size ∼21 nm) and zinc acetate (99.5 % purity), augmented with eco-friendly integration of the plant Smilax aspera, resulted in a tailored hollow direct Z-scheme photocatalyst, ZnO–TiO₂, with adjustable ZnO loading ranging from 0.5 wt% to 5 wt%. Characterization techniques such as X-ray Diffraction, Fourier Transform Infrared Spectroscopy, Ultraviolet–Visible Spectroscopy, Transmission Electron Microscopy, Thermogravimetric Analysis and Energy-Dispersive X-ray Spectroscopy provided detailed insights into the atomic and electronic properties of the material. The analysis revealed the coexistence of anatase TiO₂ and wurtzite ZnO phases, each exhibiting distinct electronic band structures within the composite. Density functional theory calculated band gap values of 2.02 eV for TiO₂ and 2.89 eV for ZnO–TiO₂ corroborated the experimental results, offering a deeper understanding of electronic transitions within the heterojunction. The ZnO–TiO₂ composite showed significant photocatalytic efficacy in degrading Methylene Blue (98 % in 15 min) and Rose Bengal (79.69 % in 40 min) under UV light. It also exhibited antifungal potential against Aspergillus niger and Candida albicans, with inhibition zones of 28.0 ± 0.12 mm and 30.23 ± 0.68 mm, respectively. This research provides valuable insights into the eco-friendly, multifunctional applications of the ZnO–TiO₂ Z-scheme photocatalyst. This research thus provides valuable insights into the multifaceted applications of this synergistic, eco-friendly heterojunction photocatalyst in environmental remediation and its role as an effective antifungal agent.

Light harvesting in purple bacteria does not rely on resonance fine-tuning in peripheral antenna complexes

The ring-like peripheral light-harvesting complex 2 (LH2) expressed by many phototrophic purple bacteria is a popular model system in biological light-harvesting research due to its robustness, small size, and known crystal structure. Furthermore, the availability of structural variants with distinct electronic structures and optical properties has made this group of light harvesters an attractive testing ground for studies of structure–function relationships in biological systems. LH2 is one of several pigment-protein complexes for which a link between functionality and effects such as excitonic coherence and vibronic coupling has been proposed. While a direct connection has not yet been demonstrated, many such interactions are highly sensitive to resonance conditions, and a dependence of intra-complex dynamics on detailed electronic structure might be expected. To gauge the sensitivity of energy-level structure and relaxation dynamics to naturally occurring structural changes, we compare the photo-induced dynamics in two structurally distinct LH2 variants. Using polarization-controlled 2D electronic spectroscopy at cryogenic temperatures, we directly access information on dynamic and static disorder in the complexes. The simultaneous optimal spectral and temporal resolution of these experiments further allows us to characterize the ultrafast energy relaxation, including exciton transport within the complexes. Despite the variations in PPC molecular structure manifesting as clear differences in electronic structure and disorder, the energy-transport and—relaxation dynamics remain remarkably similar. This indicates that the light-harvesting functionality of purple bacteria within a single LH2 complex is highly robust to structural perturbations and likely does not rely on finely tuned electronic- or electron-vibrational resonance conditions.

Direct Synthesis of Zinc-Blende ZnSe Nanoplatelets.

The distinct optical properties and electronic structures of two-dimensional colloidal nanoplatelets (NPLs) have garnered significant scientific and practical interest. However, concerns regarding the toxicity of cadmium-based NPLs and their limited spectral coverage show the importance of developing nontoxic alternatives. In this study, we devised a new synthetic approach for the direct synthesis of zinc-blende (ZB) ZnSe NPLs. By introducing two different zinc precursors, short-chain metal carboxylate- zinc acetate, and metal halide-zinc chloride, we successfully synthesized two-dimensional ZB ZnSe NPLs. By modifying the reaction parameters, we obtained two different populations of ZnSe NPLs, characterized by the first absorption peak at "343" and "367 nm". Ostwald ripening experiments further confirmed the formation of 2D ZnSe NPLs by the observed discrete growth mechanism. Lastly, we investigated the impact of surface ligands on the excitonic properties of ZB ZnSe NPLs by treating their initially carboxylic acid-capped surface with oleylamine. Remarkably, we observed significant red-shifting in the first excitonic peaks, up to 130 meV, in a reversible manner, demonstrating further tunability of excitonic features in ZnSe NPLs. We anticipate that our findings will serve as a catalyst for further exploration of nontoxic two-dimensional materials, fostering their investigation and application in various fields.

Regulation of electrons between Ru and VN for high performance HER of low-level Ru doping in vanadium-nitrogen doped carbon catalysts

Transition metal nitrides (TMNs) have garnered significant attention for their catalytic activity similar to noble metals, attributed to their distinctive electronic structures. However, the sluggish reaction kinetics have hindered the progress in TMN development. In this study, an alloying approach was employed to create Ru@VN/C catalysts by uniformly dispersing low levels of ruthenium (Ru) in vanadium-nitrogen doped carbon (VN/C) on carbon spheres. Through alloying, the electronic structures of ruthenium and vanadium atoms were further adjusted, leading to exceptional catalytic activity resulting from unique electron transfer between the atoms. The Ru@VN/C catalyst demonstrated a low overpotential of 5 mV and a Tafel slope of 27 mV·dec−1 at 10 mA·cm−2 in alkaline seawater solution, as well as superior performance in alkaline and simulated seawater solutions. The interatomic synergistic interactions, driven by charge redistribution as confirmed by density functional theory calculations and experimental data, play a crucial role in expanding the applications of TMNs in green hydrogen production.

Dual Functionality of Surface States in Dictating Photocurrent Generation of Au Nanocluster-Sensitized TiO2 Electrodes.

Gold nanoclusters (Au NCs), composed of only a few atoms, exhibit molecule-like behavior due to their distinct electronic structures arising from quantum confinement effects. Unlike their plasmonic nanoparticle counterparts, these nonplasmonic Au NCs possess unique properties with significant potential for photosensitizer applications. While traditional and NC-based electrodes share architectural similarities, the photoelectrochemical (PEC) behavior of the latter diverges significantly. Sensitizing TiO2 with Au NCs introduces additional surface trap states. In contrast to conventional photosensitizers, where surface states typically have a negligible impact on hole transfer, these trap states actively mediate the charge transfer process in Au NC-sensitized TiO2 electrodes. In this study, we employed impedance spectroscopy to elucidate the role of surface trap states in photocurrent generation. Our investigation revealed that these states are critical in determining PEC performance, presenting a dichotomy: they facilitate charge transfer (enhancing PEC performance) while simultaneously promoting carrier recombination (limiting efficiency). We demonstrated that the judicious control of otherwise deleterious surface trap states can significantly boost photocurrent. Our findings highlight that the dual nature of surface trap states demands a comprehensive investigation to fully understand their intricate impact on PEC performance.

Regulating the Critical Intermediates of Dual-Atom Catalysts for CO2 Electroreduction.

Electrocatalysis is a very attractive way to achieve a sustainable carbon cycle by converting CO2 into organic fuels and feedstocks. Therefore, it is crucial to design advanced electrocatalysts by understanding the reaction mechanism of electrochemical CO2 reduction reaction (eCO2RR) with multiple electron transfers. Among electrocatalysts, dual-atom catalysts (DACs) are promising candidates due to their distinct electronic structures and extremely high atomic utilization efficiency. Herein, the eCO2RR mechanism and the identification of intermediates using advanced characterization techniques, with a particular focus on regulating the critical intermediates are systematically summarized. Further, the insightful understanding of the functionality of DACs originates from the variable metrics of electronic structures including orbital structure, charge distribution, and electron spin state, which influences the active sites and critical intermediates in eCO2RR processes. Based on the intrinsic relationship between variable metrics and critical intermediates, the optimized strategies of DACs are summarized containing the participation of synergistic atoms, engineering of the atomic coordination environment, regulation of the diversity of central metal atoms, and modulation of metal-support interaction. Finally, the challenges and future opportunities of atomically dispersed catalysts for eCO2RR processes are discussed.

Origin of Distinct Insulating Domains in the Layered Charge Density Wave Material 1T-TaS2.

Vertical charge order shapes the electronic properties in layered charge density wave (CDW) materials. Various stacking orders inevitably create nanoscale domains with distinct electronic structures inaccessible to bulk probes. Here, the stacking characteristics of bulk 1T-TaS2 are analyzed using scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. It is observed that Mott-insulating domains undergo a transition to band-insulating domains restoring vertical dimerization of the CDWs. Furthermore, STS measurements covering a wide terrace reveal two distinct band insulating domains differentiated by band edge broadening. These DFT calculations reveal that the Mott insulating layers preferably reside on the subsurface, forming broader band edges in the neighboring band insulating layers. Ultimately, buried Mott insulating layers believed to harbor the quantum spin liquid phase are identified. These results resolve persistent issues regarding vertical charge order in 1T-TaS2, providing a new perspective for investigating emergent quantum phenomena in layered CDWmaterials.

Probing Electronic Structure Changes in Cobalt Oxalate Anode for Lithium‐Ion Batteries

AbstractTransition metal‐based materials exhibit a broad range of catalytic activities in numerous electrochemical processes. Their displayed catalytic functions rely essentially on their distinctive electronic structures, changes of which play pivotal roles in dictating reaction dynamics within many electrochemical devices. Nevertheless, accurately probing electronic structure changes, especially in real‐time, of active materials remains a formidable challenge. In this work, a viable approach to achieve it within a CoC2O4/Li model system by employing a combined microscopic is demonstrated, spectroscopic analysis, plus a unique operando magnetometry technique. The findings reveal that upon completion of the conventional conversion of CoC2O4, a surface‐dominated capacitance emerges at the Co/Li2C2O4 interface owing to the injection of spin‐polarized electrons. Subsequently, the decomposition of Li2C2O4 proceeds through the releasing of the spin‐polarized electrons from Co, which, therefore serve as a catalyst leading to further discharge products. Such real‐time monitoring of electron transfer is realized by in situ monitoring electronic structure changes of Co, manifested by its intriguing magnetization alterations during the process. This work highlights a novel characterization tool that provides a solid explanation for the commonly observed large capacities in this type of materials and sheds light on design rules and selection guidance of materials for high‐performance electrochemical energy storage systems.

Metalla‐Carbaporphyrinoids Consisting of an Acyclic N‐Confused Tetrapyrrole Analogue Served as Stable Near‐Infrared‐II Dyes

AbstractWe present herein the synthesis of novel pseudo‐metalla‐carbaporphyrinoid species (1M: M=Pd and Pt) achieved through the inner coordination of palladium(II) and platinum(II) with an acyclic N‐confused tetrapyrrin analogue. Despite their tetrapyrrole frameworks being small, akin to well‐known porphyrins, these species exhibit an unusually narrow HOMO–LUMO gap, resulting in an unprecedentedly low‐energy absorption in the second near‐infrared (NIR‐II) region. Density functional theory (DFT) calculations revealed unique dπ‐pπ‐conjugated electronic structures involving the metal dπ‐ligand pπ hybridized molecular orbitals of 1M. Magnetic circular dichroism (MCD) spectroscopy confirmed distinct electronic structures. Remarkably, the complexes feature an open‐metal coordination site in the peripheral NN dipyrrin site, forming hetero‐metal complexes (1Pd‐BF2 and 1Pt‐BF2) through boron difluoride complexation. The resulting hetero metalla‐carbaporphyrinoid species displayed further redshifted NIR‐II absorption, highly efficient photothermal conversion efficiencies (η; 62–65 %), and exceptional photostability. Despite the challenges associated with the theoretical and experimental assessment of dπ‐pπ‐conjugated metalla‐aromaticity in relatively larger (more than 18π electrons) polycyclic ring systems, these organometallic planar tetrapyrrole systems could serve as potential molecular platforms for aromaticity‐relevant NIR‐II dyes.

Metalla-Carbaporphyrinoids Consisting of an Acyclic N-Confused Tetrapyrrole Analogue Served as Stable Near-Infrared-II Dyes.

We present herein the synthesis of novel pseudo-metalla-carbaporphyrinoid species (1M: M=Pd and Pt) achieved through the inner coordination of palladium(II) and platinum(II) with an acyclic N-confused tetrapyrrin analogue. Despite their tetrapyrrole frameworks being small, akin to well-known porphyrins, these species exhibit an unusually narrow HOMO-LUMO gap, resulting in an unprecedentedly low-energy absorption in the second near-infrared (NIR-II) region. Density functional theory (DFT) calculations revealed unique dπ-pπ-conjugated electronic structures involving the metal dπ-ligand pπ hybridized molecular orbitals of 1M. Magnetic circular dichroism (MCD) spectroscopy confirmed distinct electronic structures. Remarkably, the complexes feature an open-metal coordination site in the peripheral NN dipyrrin site, forming hetero-metal complexes (1Pd-BF2 and 1Pt-BF2) through boron difluoride complexation. The resulting hetero metalla-carbaporphyrinoid species displayed further redshifted NIR-II absorption, highly efficient photothermal conversion efficiencies (η; 62-65 %), and exceptional photostability. Despite the challenges associated with the theoretical and experimental assessment of dπ-pπ-conjugated metalla-aromaticity in relatively larger (more than 18π electrons) polycyclic ring systems, these organometallic planar tetrapyrrole systems could serve as potential molecular platforms for aromaticity-relevant NIR-II dyes.

Plasma-assisted manipulation of vanadia nanoclusters for efficient selective catalytic reduction of NOx

Supported nanoclusters (SNCs) with distinct geometric and electronic structures have garnered significant attention in the field of heterogeneous catalysis. However, their directed synthesis remains a challenge due to limited efficient approaches. This study presents a plasma-assisted treatment strategy to achieve supported metal oxide nanoclusters from a rapid transformation of monomeric dispersed metal oxides. As a case study, oligomeric vanadia-dominated surface sites were derived from the classic supported V2O5-WO3/TiO2 (VWT) catalyst and showed nearly an order of magnitude increase in turnover frequency (TOF) value via an H2-plasma treatment for selective catalytic reduction of NO with NH3. Such oligomeric surface VOx sites were not only successfully observed and firstly distinguished from WOx and TiO2 by advanced electron microscopy, but also facilitated the generation of surface amide and nitrates intermediates that enable barrier-less steps in the SCR reaction as observed by modulation excitation spectroscopy technologies and predicted DFT calculations.

A Janus carbaporphyrin pseudo-dimer

Carbaporphyrin dimers, investigated for their distinctive electronic structures and exceptional properties, have predominantly consisted of systems containing identical subunits. This study addresses the associated knowledge gap by focusing on asymmetric carbaporphyrin dimers with Janus-like characteristics. The synthesis of a Janus-type carbaporphyrin pseudo-dimer 5 is presented. It displays antiaromatic characteristics on the fused side and nonaromatic behavior on the unfused side. A newly synthesized tetraphenylene (TPE) linked bis-dibenzihomoporphyrin 8 and a previously reported dibenzo[g,p]chrysene (DBC) linked bis-dicarbacorrole 9 were prepared as controls. Comprehensive analyses, including 1H NMR spectral studies, single crystal X-ray diffraction analyses, and DFT calculations, validate the mixed character of 5. A further feature of the Janus pseudo-dimer 5 is that it may be transformed into a heterometallic complex, with one side coordinating a Cu(III) center and the other stabilizing a BODIPY complex. This disparate regiochemical reactivity underscores the potential of carbaporphyrin dimers as versatile frameworks, with electronic features and site-specific coordination chemistry controlled through asymmetry. These findings position carbaporphyrin dimers as promising candidates for advances in electronic structure studies, coordination chemistry, materials science, and beyond.

A microscopic view of checkerboard and striped charge orders through doping antiferromagnetic Mott insulator

The emergence of charge order in doped Mott insulators has received considerable attention due to its relevance to a variety of realistic materials and experiments. To investigate the interplay between magnetic and charge order, we have studied the semiclassical Kondo lattice model, which includes both electronic and magnetic degrees of freedom. By combining Langevin dynamical simulations with the kernel polynomial method, our results reveal the presence of charged stripe order, checkerboard order, and non-uniform charge disorder in the near-half-filling regime. Importantly, our simulations show that both the doping level and the strength of the s-d exchange coupling play a crucial role in facilitating charge order formation. These phases give rise to distinct electronic structures as well as excitations in the magnetic dynamics, providing insights into the underlying mechanism of charge ordering phenomena.

Reversible non-volatile electronic switching in a near-room-temperature van der Waals ferromagnet

Non-volatile phase-change memory devices utilize local heating to toggle between crystalline and amorphous states with distinct electrical properties. Expanding on this kind of switching to two topologically distinct phases requires controlled non-volatile switching between two crystalline phases with distinct symmetries. Here, we report the observation of reversible and non-volatile switching between two stable and closely related crystal structures, with remarkably distinct electronic structures, in the near-room-temperature van der Waals ferromagnet Fe5−δGeTe2. We show that the switching is enabled by the ordering and disordering of Fe site vacancies that results in distinct crystalline symmetries of the two phases, which can be controlled by a thermal annealing and quenching method. The two phases are distinguished by the presence of topological nodal lines due to the preserved global inversion symmetry in the site-disordered phase, flat bands resulting from quantum destructive interference on a bipartite lattice, and broken inversion symmetry in the site-ordered phase.

Ligand Field Sensitive Spin Acceleration in the Iron-Catalyzed [2 + 2] Cycloaddition of Unactivated Alkenes and Dienes.

Redox-active pyridine(diimine) (PDI) iron catalysts promote the reversible [2 + 2] cycloaddition of alkenes and dienes to cyclobutane derivatives that have applications ranging from fuels to chemically recyclable polymers. Metallacycles were identified as key intermediates, and spin crossover from the singlet to the triplet surface was calculated to facilitate the reductive coupling step responsible for the formation of the four-membered ring. In this work, a series of sterically and electronically differentiated PDI ligands was studied for the [2 + 2] cycloaddition of ethylene and butadiene to vinylcyclobutane. Kinetic studies revealed that the fastest and slowest turnover were observed with equally electron-deficient supporting ligands that either feature phenyl-substituted imine carbon atoms (MeBPDI) or a pyrazine core (MePZDI). While the oxidative cyclization was comparatively slow for both catalysts, the rate of reductive coupling─determined by stoichiometric 13C2H4 labeling studies─correlated with the turnover frequencies. Two-state density functional theory studies and the distinct electronic structures of related (iPrBPDI) and (iPrPZDI) iron methyl complexes revealed significantly different ligand field strengths due to either diminished ligand σ-donation (MeBPDI) or promoted metal π-backbonding (MePZDI). Spin acceleration, leading to fast reductive coupling and catalytic turnover, was promoted in the case of the weaker ligand field and depends on both the nature and position of the electron-withdrawing group. This study provides strong evidence for the role of two-state reactivity in C(sp3)-C(sp3) bond formation and insights on how ligand design either promotes or inhibits spin acceleration in earth-abundant metal catalysis.

Unveiling Sb3+ Doping and Tricolor Luminescence from Intrinsic Self-Trapped Excitons in Cs2ZnCl4 Crystals.

Zero-dimensional (0D) lead-free halide perovskites have lately received significant interest owing to their captivating broadband emissions. An in-depth understanding of the luminescence mechanism of self-trapped excitons (STEs) and realization of effective regulation of luminescence properties have become a major challenge in the research of lead-free metal halides. Herein, we have synthesized the Cs2ZnCl4 and Sb3+-doped Cs2ZnCl4 crystals and conducted a comprehensive investigation into their distinct electronic structures and optical characteristics. The findings from both experimental and theoretical investigations indicate that the tricolor luminescence in Cs2ZnCl4 and blue emission in Sb3+-doped Cs2ZnCl4 stem from intrinsic STEs, and the near-infrared emission originates from extrinsic STEs associated with the Sb3+ ion in Sb3+-doped Cs2ZnCl4. Sb3+ doping increases the quantum yield of Cs2ZnCl4 to a large extent. In addition, intersystem crossing, exciton self-trapping, and lattice relaxation are the main reasons for the large Stokes shift. The present study is expected to provide a novel perspective for researchers in comprehending the luminescent mechanism of STEs and advancing the utilization of 0D lead-free metal halides in optoelectronic applications.

Site-specific reactivity of stepped Pt surfaces driven by stress release.

Heterogeneous catalysts are widely used to promote chemical reactions. Although it is known that chemical reactions usually happen on catalyst surfaces, only specific surface sites have high catalytic activity. Thus, identifying active sites and maximizing their presence lies at the heart of catalysis research1-4, in which the classic model is to categorize active sites in terms of distinct surface motifs, such as terraces and steps1,5-10. However, such a simple categorization often leads to orders of magnitude errors in catalyst activity predictions and qualitative uncertainties of active sites7,8,11,12, thus limiting opportunities for catalyst design. Here, using stepped Pt(111) surfaces and the electrochemical oxygen reduction reaction (ORR) as examples, we demonstrate that the root cause of larger errors and uncertainties is a simplified categorization thatoverlooks atomic site-specific reactivity driven by surface stress release. Specifically, surface stress release at steps introduces inhomogeneous strain fields, with up to 5.5% compression, leading to distinct electronic structures and reactivity for terrace atoms with identical local coordination, and resulting in atomic site-specific enhancement of ORR activity. For the terrace atoms flanking both sides of the step edge, the enhancement is up to 50 times higher than that of the atoms in the middle of the terrace, which permits control of ORR reactivity by either varying terrace widths or controlling external stress. Thus, the discovery of the above synergy provides a new perspective for both fundamental understanding of catalytically active atomic sites and design principles of heterogeneous catalysts.

Transition metal dichalcogenide quantum dots: Synthesis, properties, and applications for electrochemistry, energy storage, and solar cells

AbstractAtomically thick two‐dimensional transition metal dichalcogenides (TMDs) have been extensively studied as optoelectronic materials because of their distinctive electronic structures and outstanding photonic and catalytic properties. In particular, when the size of TMDs are decreased to the quantum scale, they possess wider bandgaps and higher surface‐to‐volume ratios with more active edge sites per unit mass. Hence, they are promising for use in sensor, battery, and electrocatalytic applications. In this study, we briefly review the various popular synthesis methods of TMD quantum dots (QDs) from top‐down and bottom‐up approaches. Then, we summarize the optical, electronic, and catalytic properties of TMD QDs. Furthermore, recent progress on electrochemistry, energy storage, and solar cell applications of TMD QDs is summarized in detail. Finally, we summarize current research bottlenecks of TMD QDs and discuss potential avenues for future research.

Valley polarization and magnetic anisotropy of two-dimensional Ni2Cl3I3/MoSe2 heterostructures.

Two-dimensional (2D) Janus trihalides have attracted widespread attention due to their potential applications in spintronics. In this work, the valley polarization of MoSe2 at the K' and K points can be modulated by Ni2Cl3I3, a new 2D Janus trihalide. The Ni2Cl3I3/MoSe2 heterostructure has an in-plane magnetic anisotropy energy (IMA) and is characterized by three distinct electronic structures: metallic, semiconducting, and half-metallic. It is noted that the semiconducting state features a band gap of 0.07 eV. When spin-orbit coupling (SOC) is considered, valley polarization is exhibited in the Ni2Cl3I3/MoSe2 heterostructure, with the degree of valley polarization varying across different configurations and reaching a maximum value of 4.6 meV. The electronic properties, valley polarization and MAE of the system can be tuned by biaxial strains. The application of a biaxial strain ranging from -6% to +6% can enhance the valley polarization value from 0.9 meV to 12.9 meV. The directions of MAE of the Ni2Cl3I3/MoSe2 heterostructure can be changed at biaxial strains of -6%, +2%, +4% and +6%. The above calculation results show that the heterostructure system possesses rich electronic properties and tunability, with extensive potential applications in the fields of spintronic and valleytronic devices.