Electron Mobility Research Articles

PM6/L8‐BO Thin Films through Layer‐by‐Layer Engineering: Formation Mechanism, Energetic Disorder, and Carrier Mobility

ABSTRACTLayer‐by‐layer (LBL) process has emerged as a promising method in the advancement of organic photovoltaics, emphasizing scalability and reproducibility. More importantly, it provides enhanced morphological control for boosting carrier mobility (μ) and power conversion efficiency. By employing a multiscale approach that combined first‐principles calculations, molecular dynamics simulations, and kinetic Monte Carlo methods, the relationship between LBL morphology engineering and carrier mobility in donor/acceptor (PM6/L8‐BO) thin films is elucidated. During solvent evaporation, the order of solid‐phase formation in LBL films was top surface, bottom region, and then the middle region. The early solid precipitation from precursor solutions was acceptor, resulting in a well‐ordered molecular arrangement and reducing energy disorder of acceptor LUMO levels. Furthermore, the difference in energy disorders between the A/D blend region and the pure A or D domains enabled LBL morphology engineering to balance electron and hole mobilities, thereby mitigating charge accumulation and recombination. LBL‐manufactured films presented higher carrier mobility ( = = 1.9 × 10−3 cm2 V−1 s−1) compared to bulk heterojunction (BHJ) films ( > = 0.1 × 10−3 cm2·V−1 s−1). These mechanisms provided insights into strategies for enhancing charge extraction of photo‐generated charge carriers through LBL engineering, driving the development of efficient organic photovoltaic materials.

Active Locating Exciton- and Charge-Initialized Degradation in Quantum-Dot Light-Emitting Diodes.

For quantum-dot light-emitting diodes (QLED), electrical aging commonly introduces collective aging sources across all layers, making it difficult to isolate the impact of each layer on electroluminescence (EL) degradation. In this work, a layer-selective aging method using active photoexcitation is proposed, in which the photoexcitation wavelength is used to selectively target specific layers for exciton generation, and an electrical bias is applied to induce photocurrent and create charges. An iterative aging-sampling (A-S) procedure is used to link aging conditions to EL degradation. It is found that photo-aging leads to strong but reversible quenching of EL intensity, which is interpreted as being caused by electrical field screening due to trapped charges in the quantum dot (QD) layer and requires electrical activation before the sampling (S) step. Repeated A-S cycles in a model red QLED system show that excitations in the QD layer result in negligible EL degradation. In contrast, aging of the hole-transport (HT) layer enables an acceleration of aging rate by 3 orders of magnitude compared to standard aging and is interpreted as a result of photo-charge accumulation in the HT layer, particularly related to electrons and low electron mobility.

Highly electroactive thiazolium [5,4-d]thiazol-2,5-dicarboxylicacid-silver electrochemiluminescent metal-organic frameworks: synthesis, properties and application in glutathione detection.

Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid (H2Thz), a thiazolothiazole (TTz) derivative with carboxylic acid groups, was synthesized as a ligand for the creation of five MOFs, each associated with distinct metal ions including Ag+, Mn2+, Co2+, Zn2+, and Cu2+. The cathodic electrochemiluminescence (ECL) of H2Thz and the resulting MOFs was investigated. H2Thz was found to generate ECL signals, but this process was heavily reliant on potassium persulfate (K2S2O8) as a co-reactant. However, the Ag-MOF, formed with H2Thz as the ligand, exhibited substantial ECL signals without the need for any co-reactant, which is different from other metal-containing MOFs. The smaller band gap, higher electron mobility and the unique electrocatalytic activity of Ag+ ions were confirmed to be the reasons for the excellent ECL performance of Ag-MOF. The interaction between thiol group of glutathione (GSH) and Ag-MOF suppressed the ECL signal of the Ag-MOF-K2S2O8 system. Based on this, a sensitive ECL method for GSH was developed and effectively utilized for GSH quantification in cell lysates.

Releasing Intramolecular Stress of Curved Fused‐Core to Enhance n‐Type Carrier Transport Performance in A‐D‐A’‐D‐A Type Non‐Fused Small Molecule

N‐type organic semiconductors based on non‐fused rings offer concise synthesis routes and low–cost production. Leveraging intramolecular non‐covalent interactions, non‐fused organic semiconductors can achieve fine regulation of molecular spatial configurations, thereby influencing the electrical performance. Herein, we successfully developed a non‐fused n‐type organic semiconductor with an A‐D‐A'‐D‐A structure, designated as IMIC. Compared to the fused A‐DA'D‐A molecule, IMIC not only simplifies the synthetic steps but also significantly improves solubility and optical absorption properties. The non‐fused molecular architecture relieves the internal stress of rigid, curved polycyclic fused rings, granting greater spatial freedom to the components of the IMIC molecule, which is conducive to optimizing the spatial configuration of the molecule in the aggregated state. Ultimately, the electron mobility of OFET devices based on IMIC is tripled compared to TIIC, reaching 1.1×10‐3 cm2 V‐1 s‐1 in ambient conditions.

Raman activity and high electron mobility of piezoelectric semiconductor GaSiX2 (X = N, P, and As) toward flexible nanoelectronic devices

Abstract Inspired by the urgent demand for novel multifunctional materials in advanced technology applications, herein, first-principles calculations are utilized to construct new two-dimensional GaSiX 2 (X = N, P, As) monolayers. After optimizing the GaSiX 2 crystal structures, their stabilities, Raman responses, piezoelectricity, and electronic/transport characteristics are systematically studied. Results from phonon dispersions, ab initio molecular dynamics simulations, elastic constants, and cohesive energies confirm the good dynamic, thermal, energetic, and mechanical stabilities of the proposed GaSiX 2 monolayers. Based on the Heyd–Scuseria–Ernzerhof approach, the GaSiX 2 exhibit semiconductor behaviors with favorable bandgaps for absorption of the visible spectrum of 1.82 for GaSiP2 and 1.43 eV for GaSiAs2 monolayer. In addition, the GaSiX 2 monolayers also show piezoelectric effects, and high in-plane piezoelectric coefficients d 11 are found for the GaSiP2 (−1.16 pm V − 1 ) and GaSiAs2 (−1.26 pm V − 1 ). The carrier mobilities of the GaSiX 2 are estimated by the deformation potential method for their transport properties. Along two in-plane transport directions, the carrier mobilities of the GaSiX 2 are anisotropy for holes and electrons. GaSiP2 and GaSiAs2 show large electron mobilities along the x axis of 2816.99 and 1211.41 cm2V−1s−1, respectively. Thus, the GaSiP2 and GaSiAs2 monolayers not only have high anisotropic electron mobilities but also favorable bandgaps and large piezoelectric coefficients, indicating potential applications of GaSiP2 and GaSiAs2 in electronic, photovoltaic, and piezoelectric devices. The findings of this study may provide insights into the GaSiX 2 monolayers for multifunctional applications.

Synthesis and Optoelectronic Characterizations of Conjugated Polymers Based on Diketopyrrolopyrrole and 2,2'-(thieno[3,2-b]thiophene-2,5-diyl)diacetonitrile Via Knoevenagel Condensation.

Conjugated polymers have attracted extensive attention as semiconducting materials in wearable and flexible electronics. In this study, we utilize atom-economical Knoevenagel reaction to construct two conjugated polymers, PTDPP-CNTT and PFDPP-CNTT, based on dialdehyde-thiophene/furan-flanked diketopyrrolopyrrole (DPP) and 2,2'-(thieno[3,2-b]thiophene-2,5-diyl)diacetonitrile (CNTT). The resulting polymers exhibited suitable highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO) energy levels, small bandgaps, and broad UV-vis-NIR absorptions (≈400-1000nm), endowing them with photothermal and balanced ambipolar semiconducting properties with hole and electron mobilities over 10-3 cm2V-1s-1. Additionally, PTDPP-CNTT-based organic field-effect transistors (OFETs)devices show photo-responsive characteristics at 808 and 980nm in the hole transport channel with the photo-responsivenesses of 9.0 × 10-3 A/W and 0.4 A/W, respectively, suggesting potential application in organic NIR-phototransistors.

Enhanced carrier mobility in strain-engineered PdAs2 monolayer boosted by suppressing interband scattering.

Strain engineering is an effective method to modulate the electronic properties of two-dimensional materials. In this study, we theoretically studied the carrier mobility of the PdAs2 monolayer under different biaxial tensile strains based on the state-of-the-art electron-phonon coupling theory. We observe that the carrier mobility is largely enhanced for both n-type and p-type PdAs2 monolayers. The electron mobility experiences a rapid increase under tensile strain over 2% and can reach 670 cm2 V-1 s-1 under 4% strain, which is higher than common 2D semiconductors. The rapid increase of electron mobility originates from the ordering change of the conduction bands and the suppressed interband scattering. Our study highlights the role of electron-phonon coupling in the electron transport and provides new insights into the optimization of carrier mobility.

LFP via Nanoscale Surface Reforming with a Tiny Minimal Amount of Conductivity-Enhancing Material.

LiFePO4 (LFP) typically requires a conductive additive to improve its low ion and electron conductivity. In this study, we achieved significant enhancements in Li+ and electron mobility by applying a minimal amount of conductive material through a new coating process. The coin cell demonstrated an excellent capacity of 157.57 mA h g-1 at 0.1 C/25 °C, while the pouch cell exhibited excellent long-term cycling stability, maintaining 99.33% capacity after 150 cycles at 1 C/45 °C. Compared to pristine LFP, the rate capacities increased by 30%, reaching 130.9 mA h g-1 at 3 C. After 100 cycles, the RCT resistance value decreased by 10% compared to pristine. The uniform coating layer not only improved electronic conductivity but also enhanced the rate performance. DCIR testing of the pouch cell showed a 17.7% reduction in resistance values compared to that of pristine LFP with increasing cycles. This new coating method, using a very small amount of conductive material, forms a uniform coating layer that optimizes electrochemical performance while maintaining the economic benefits of the LFP cathode material.

Neuromorphic synaptic applications of oxygen-deficient BaSnO3 thin films

Cubic barium stannate (BaSnO3) has emerged as a promising platform for optoelectronic devices due to its remarkable room-temperature electron mobility, high transparency, excellent thermal stability, and flexible doping control. In this work, a photonic synaptic device—an image sensor integrating memory and processing—was proposed based on the persistent photoconductivity of oxygen-deficient BaSnO3 thin films. The device demonstrated a light-tunable response, allowing it to replicate key functions of biological synapses. Importantly, this device can be utilized as a reservoir layer in a reservoir computing system, achieving a recognition accuracy of over 90% when identifying handwritten digit images. This work underscores the potential of BaSnO3 for retinomorphic computing applications.

Indium alloying in ε -Ga2O3 for polarization and interfacial charge tuning

Density functional theory was utilized to assess the influence of In alloying on the spontaneous (Psp) and piezoelectric (Ppe) polarization of ε-Ga2O3 heterostructures with In concentrations ranging from 0% to 50%. The analysis demonstrated a decrease in both Psp and Ppe with an increase in In concentration, described by the equations Psp = −9.5947x + 24.81 and Ppe = −0.6217x (where x represents the In concentration, with units in μC/cm2). Additionally, the polarization-induced two-dimensional electron gas (2DEG) density within ε-InGaO/ε-Ga2O3 heterostructures was examined using a one-dimensional Schrödinger–Poisson solver. An inverse correlation was observed between 2DEG density and epitaxial thickness across all undoped In-alloyed samples. Furthermore, achieving high 2DEG densities (exceeding 1013 cm−2) is significantly facilitated by n-type doping concentrations above 1017 cm−3 in ε-InGaO. These insights not only augment the understanding of polarization effects in ε-Ga2O3 heterostructures but also provide a strategic framework for enhancing 2DEG density in ε-Ga2O3-based devices, which offers significant potential for advancing ε-Ga2O3-based high electron mobility transistors for power and RF applications.

Metal‐Doped Nitride‐Based Nanostructures for Saving Sustainable and Clean Energy in Batteries

ABSTRACTThe hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and LOL for GaN and ternary alloys of AlGaN and InGaN. Based on TDOS, the excessive growth technique on doping manganese is a potential approach to designing high‐efficiency hybrid semipolar gallium nitride–based devices in a long wavelength zone. A vaster jointed area engaged by an isosurface map for Mn doping GaN, AlGaN, and InGaN toward formation of nanocomposites of Mn@GaN–H, Mn@AlGaN–H, and Mn@InGaN–H after hydrogen adsorption due to labeling atoms of N(4), Mn(5), and H (18), respectively. Therefore, it can be considered that manganese in the functionalized Mn@GaN, Mn@AlGaN, or Mn@InGaN might have more impressive sensitivity for admitting the electrons in the status of hydrogen adsorption. Furthermore, Mn@GaN, Mn@AlGaN, or Mn@InGaN are potentially advantageous for certain high‐frequency applications requiring batteries for energy storage. The advantages of manganese over GaN, AlGaN, or InGaN include its higher electron and hole mobility, allowing manganese doping devices to operate at higher frequencies than nondoping devices. A comprehensive investigation on hydrogen grabbing by heteroclusters of Mn‐doped GaN, AlGaN, and InGaN was carried out using DFT computations. The position of the Mn‐doped energy states was evaluated via the spectra obtained from the bipolar devices with the Mn‐doped GaN/AlGaN/InGaN as an active layer.

Low-Temperature Growth of Centimeter-Sized 2D PdSe2 by Self-Limiting Liquid-Phase Edge Epitaxy.

Two-dimensional (2D) PdSe2 atomic crystals hold great potential for optoelectronic applications due to their bipolar electrical characteristics, tunable bandgap, high electron mobility, and exceptional air stability. Nevertheless, the scalable synthesis of large-area, high-quality 2D PdSe2 crystals using chemical vapor deposition (CVD) remains a significant challenge. Here, we present a self-limiting liquid-phase edge-epitaxy (SLE) low-temperature growth method to achieve high-quality, centimeter-sized PdSe2 films with single-crystal domain areas exceeding 30 μm. The SLE growth mechanism, clarified by theoretical calculations and time-of-flight secondary ion mass spectrometry (ToF-SIMS), reveals that hydrogen ions on the precursor surface inhibit vertical growth while promoting lateral growth. The as-grown PdSe2 few-layer exhibits a surface roughness of 1.20 nm and an average conductivity of 1.67 × 10-6 S/m, demonstrating their smoothness and uniformity. Temperature-dependent electrical measurements and transfer characteristic curves confirm the orthorhombic PdSe2's bipolar semiconductor behavior. The photodetector based on few-layer PdSe2 films exhibit excellent optoelectronic performance in the 405-1650 nm wavelength range, achieving a responsivity of 6262.37 A W-1, a detectivity of ∼1012 Jones under 1064 nm illumination, and a fast response time of 37.1 μs, making them highly suitable for broadband photodetection applications. This work provides valuable insights into the scalable synthesis of PdSe2 few-layers and establishes a foundation for the development of PdSe2-based integrated functional devices.

Radiative Warming Glass for High-Latitude Cold Regions.

Traditional window glazing, with inherently adverse energy-efficient optical properties, leads to colossal energy losses. Energy-saving glass requires a customized optical design for different climate zones. Compared with the widely researched radiative cooling technology which is preferable to be used in low-altitude hot regions; conversely in high-latitude cold regions, high solar transmittance (Tsol) and low mid-infrared thermal emissivity (εMIR) are the key characteristics of high-performance radiative warming window glass, while the current low-emissivity (low-e) glass is far from ideal. To address this issue, Drude's theory is used to numerically design a near-ideal film with specified electron density (ne) and electron mobility (µe). The fabricated hydrogen-doped indium oxide (IHO) could achieve high Tsol (0.836) and low εMIR (0.117). Energy-saving simulations further reveal a substantial decrease in annual heating energy consumption up to 6.6% across high-latitude regions (climate zones 6 to 8), translating to a corresponding reduction in CO2 emissions (20.0kg m-2), outperforming 1165 high performance commercial low-e glass. This radiative warming glass holds the promise of making a significant contribution to sustainable building energy savings specifically for high-latitude cold regions, advancing the goal of carbon neutrality.

Unearthing the emerging properties at buried oxide heterointerfaces: the γ-Al2O3/SrTiO3 heterostructure.

The symmetry breaking that is formed when oxide layers are combined epitaxially to form heterostructures has led to the emergence of new functionalities beyond those observed in the individual parent materials. SrTiO3-based heterostructures have played a central role in expanding the range of functional properties arising at the heterointerface and elucidating their mechanistic origin. The heterostructure formed by the epitaxial combination of spinel γ-Al2O3 and perovskite SrTiO3 constitutes a striking example with features distinct from perovskite/perovskite counterparts such as the archetypical LaAlO3/SrTiO3 heterostructure. Here, non-isomorphic epitaxial growth of γ-Al2O3 on SrTiO3 can be achieved even at room temperature with the epitaxial union of the two distinct crystal structures resulting in modification of the functional properties by the broken cationic symmetry. The heterostructure features oxygen vacancy-mediated conductivity with dynamically adjustable electron mobilities as high as 140 000 cm2 V-1 s-1 at 2 K, strain-tunable magnetism and an unsaturated linear magnetoresistance exceeding 80 000% at 15 T and 2 K. Here, we review the structural, electronic and magnetic characteristics of the γ-Al2O3/SrTiO3 heterostructure with a particular emphasis on elucidating the underlying mechanistic origins of the various properties. We further show that γ-Al2O3/SrTiO3 may break new grounds for tuning the electronic and magnetic properties through dynamic defect engineering and polarity modifications, and also for band engineering, symmetry breaking and silicon integration.

Inorganic ligand capped quantum dot light-emitting diodes: status and perspective.

Quantum dots (QDs) have shown great application potential in a variety of optoelectronic devices due to their unique optoelectronic properties, especially playing a key role in the development of quantum dot light-emitting diodes (QLEDs). Inorganic ligands, including metal or non-metal chalcogenides, oxoanions, halides, and metal cations, play crucial roles in the synthesis, stabilization, and functionalization of QDs. Compared to long-chain organic ligands, inorganic ligands are shorter and possess higher electron mobility, which facilitates their application in high-performance QLEDs. This review explores the mechanisms of ligand exchange, classifies the types of inorganic ligands, and discusses their impact on the properties of QDs. Special attention is given to the latest research developments in inorganic ligand QDs for LEDs and their prospective applications in optoelectronics. This review highlights the versatility and efficacy of inorganic ligands, showcasing their potential to revolutionize QLED technology for future high-resolution displays and efficient optoelectronic devices.

Enhancing optoelectronic performance of organic solar cells: Alkoxy substitution of central cores and π-bridge units in fully non-fused ring electron acceptors

To systematically elucidate the impact of fluorination and alkoxy modification on the fully non-fused ring electron acceptors (NFREAs) for organic solar cells (OSCs), six fully NFREAs were engineered featuring a benzene core, a selenophene-thiophene unit as the π-bridge, and IC-2F end groups. The derivatives R-D2F and R-D2O were designed by introducing para-substituted fluorine and alkoxy groups onto the central benzene ring of R. Further modifications to the π-bridge of R-D2O, involving variations in the position and number of alkoxy groups, resulted in the derivatives R-DW4O, R-DN4O, and R-D6O. Molecular Dynamics (MD), Density Functional Theory (DFT), and Time-Dependent Density Functional Theory (TD-DFT) simulations were used to predict the optoelectronic properties of these compounds. A comprehensive analysis was conducted on aspects including intramolecular non-covalent interactions, transition density matrix (TDM), electron-hole distributions, charge density difference (CDD), and inter-fragment charge transfer (IFCT). Additionally, the electron transfer rate constants (Ke) and electron mobility (μe) of dimeric structures were calculated to better understand the electronic transmission behavior of these acceptor molecules. The results show that alkoxy substitution on the central core, rather than fluorine substitution, enhances planarity, strengthens intermolecular interactions, reduces the energy gap, induces a red shift in the absorption spectrum, and improves electron excitation efficiency and net charge transfer. The addition of alkoxy groups to the π-bridge further promotes non-covalent interactions, enhancing light absorption and increasing light harvesting efficiency (LHE). Among the derivatives, R-D6O, which features cooperative alkoxy substitution on both the thiophene and selenophene units, exhibits the highest electron mobility, making it a promising candidate for OSC applications. These findings provide valuable insights into the design of high-performance fully NFREAs for OSCs.

Improving electron injection of organic light-emitting transistors via interface layer design.

Ambipolar transport is crucial for constructing high performance organic light-emitting transistors (OLETs), but the ambipolar feature is usually not exhibited due to ineffective electron injection especially in symmetric device geometry. Herein, we show that electron injection could be greatly enhanced through the judicious design of an organic interface layer of 3,7-di(2-naphthyl)dibenzothiophene S,S-dioxide (DNaDBSO) which shows an interfacial dipole effect upon contact with a metal electrode, especially an Au electrode. When incorporating a DNaDBSO film beneath Au electrodes, the electron injection and mobility were significantly enhanced in 2,6-diphenylanthracene-based OLETs, and thus ambipolar transport (μmaxh: 2.17 cm2 V-1 s-1, μmaxe: 0.053 cm2 V-1 s-1) was effortlessly obtained. Furthermore, the shift of the electroluminescent region was obviously observed upon modulation of gate voltage, which demonstrates efficient electron injection and intrinsic ambipolar transporting properties in devices. This study provides a new avenue for regulating the interface in electroluminescent devices towards high performance simple-structured OLETs in applications.

Electronic structures and charge transport mobilities in hybrid organic-inorganic mixed Sn-Pb alloyed perovskites.

An all-perovskite tandem cell based on narrow-bandgap mixed tin-lead (Sn-Pb) alloyed perovskites is a potential photovoltaic device whose power conversion efficiency can exceed the Shockley-Queisser limit of a single-junction solar cell, 33%. However, comprehensive descriptions of the charge-carrier mobilities and transport mechanisms in the mixed Sn-Pb perovskite system remain elusive. Herein, we integrate density functional theory (DFT) calculations with charge transport models to provide more insight into the electronic structures and transport behaviors of these materials. We specifically employ a model using large polaron transport based on LO phonon scattering and ionized impurity scattering due to the oxidation of Sn2+ to Sn4+. DFT simulations revealed that there is a crossover in the electronic properties of pure-Sn and pure-Pb perovskites at Pb contents of more than 0.5, which causes increasing reduced effective mass as the Pb content increases. Theoretical calculations for charge-carrier mobility were in agreement with the experimental data between 23 and 89 cm2 V-1 s-1 at room temperature. In mixed Sn-Pb perovskites, LO phonon scattering predominates. However, in pure-Sn perovskites, transport scatterings based on LO phonon and ionized impurity scatterings are important. This discovery advances our knowledge of the transport mechanisms underlying the system of mixed Sn-Pb compounds.

2 kV Al0.64Ga0.36N-channel high electron mobility transistors with passivation and field plates

Abstract High voltage (∼2 kV) Al0.64Ga0.36N-channel high electron mobility transistors were fabricated with an on-resistance of ∼75 Ω. mm (∼21 mΩ. cm2). Two field plates of variable dimensions were utilized to optimize the breakdown voltage. The breakdown voltage reached >3 kV (tool limit) before passivation however it reduced to ∼2 kV after Si3N4 surface passivation and field plate deposition. The breakdown voltage and on-resistance demonstrated a strong linear correlation in a scattered plot of ∼50 measured transistors. The fabricated transistors were electrically characterized and benchmarked against the state-of-the-art high-voltage (> 1 kV) Al-rich (>40%) AlGaN-channel transistors in breakdown voltage and on-resistance, indicating significant progress.

Regulation of the coordination number of Zn single atoms to boost electrochemical sensing of H2O2.

Compared with transition metals with partially occupied 3d orbitals, Zn has a filled 3d10 configuration, which severely restricts electron mobility and hence usually renders Zn2+ intrinsically inactive for electrochemical sensing. Metal single-atom catalysts are a new kind of sensing material. Owing to their unique coordination structure and high atomic utilization rate, metal single-atom catalysts show unique properties, which makes them promising for use in the field of electrochemical sensing. However, whether Zn single atoms are active sites remains to be elucidated. In this study, we prepared nitrogen-doped carbon (NC) materials by pyrolyzing ZIF-8 at high temperatures and reported that when the pyrolysis temperature was 800 °C, many Zn single atoms with Zn-N4 coordination structures remained in the NC material. Even when the pyrolysis temperature is increased to 1000 °C, a small number of Zn single atoms remain, and the coordination structure changes from Zn-N4 to Zn-N3. Furthermore, unexpectedly, both residual Zn single atoms showed electrocatalytic activity for H2O2 reduction. In particular, the electrocatalytic activity was significantly enhanced after the coordination structure was changed from Zn-N4 to Zn-N3. Density functional theory (DFT) calculations indicate that the coordination structure of Zn-N3 optimizes the adsorption and desorption strength of oxygen-containing species in the electrocatalytic reaction process, which lowers the energy barrier of the rate-determining step and increases the detection sensitivity of H2O2 nearly 4.1 times. This study revealed new properties of Zn single atoms for the electrocatalytic reduction of H2O2 and developed a strategy to increase the electrocatalytic activity of metal single-atom catalysts through coordination number regulation, which lays the foundation for the use of Zn single atoms in the field of electrochemical sensing and provides ideas for the design of new highly active sensing materials.