Vacancy Defects Research Articles

Stability and deformation of a vacancy defect in skyrmion crystal under external magnetic and temperature fields

Skyrmion, a local bubble-like topological magnetization structure, can collectively emergent in magnets in a lattice form skyrmion crystal (SkX). SkX has great application potential in functional devices because it can manipulate material properties via coupling with atomic lattices. The lattice defects such as vacancy widely exist in the SkX as well, and they have rich dynamic behaviors and have great implications for the host material. However, although the nature of ideal SkX is well studied, the characteristics of SkX defects are relatively underdeveloped. Here, we deeply studied the structural properties of a vacancy defect in the SkX by a thermodynamic phase-field simulation. We found that the higher external magnetic and temperature fields favor rigid skyrmions (crystal), in which the SkX vacancy is less deformed, while the lower fields favor softer skyrmions where the SkX vacancy structure is considerably deformed. Such unique deformation and stability of the SkX vacancy are mainly the results of the competition between free energies in the view of thermodynamics. Our study demonstrated that the external field-controlled static properties of SkX vacancy highly depend on the quasiparticle nature of skyrmions. This indicates the properties of SkX defects can be controlled by the SkX features under different fields, which should open an avenue for the study and design of smart materials and advanced devices by engineering skyrmion crystals.

Heterovalent Samarium Cation‐Doped SnO2 Electron Transport Layer for High‐Efficiency Planar Perovskite Solar Cells

Tin oxide (SnO2) has demonstrated significant potential as an electron transport layer (ETL) owing to its low‐temperature processing in perovskite solar cells (PSCs). However, the poor energy‐level alignment and the presence of interface defects between the SnO2 and perovskite layer aggravate the power conversion efficiency (PCE) of the PSCs. Herein, heterovalent samarium cation (Sm3+) is deliberately doped into SnO2, optimizing the energy‐level alignment between SnO2 and the perovskite layer, and effectively passivating the oxygen vacancy defects on the surface of SnO2. Experimental and theoretical conclusions reveal that Sm‐doping successfully passivates the defects in the ETL and improves the perovskite crystal quality, thereby reducing interface charge recombination, and enhancing electron extraction from perovskite to the SnO2 layer. Consequently, the optimized Sm‐doped SnO2‐based PSCs achieve a PCE of 24.10% with a VOC of 1.174 V, negligible hysteresis, and improved durability under ambient conditions.

Efficient pathways for photogenerated charge transfer induced by Co dopants in WO3/TiO2 nanorod arrays

Modifying the energy band structure in heterostructured photocatalysts enhances charge separation efficiency and improves photoelectrochemical (PEC) performance by decreasing the charge transfer barrier. In this study, cobalt doping into WO3/TiO2 core/shell heterojunction nanorod arrays introduces versatile valence states of cobalt altering the oxygen coordination environment around W atoms in WO3, resulting in an increase in W5+ ions and oxygen vacancy defects in WO3 lattice, facilitating the water splitting reaction. Photogenerated electrons transfer easily from the WO3:Co shell to the TiO2 core due to the lower conduction band minimum (CBM) of WO3:Co shell. Moreover, photogenerated holes transfer from the TiO2 core to the WO3:Co shell efficiently due to the higher valence band maximum (VBM) of TiO2 core. The heterostructure has a high photogenerated carrier density (9.89 × 1018 cm-3), improving photoconversion efficiency (2.55 mA cm-2 at 1.23 V vs. RHE) and reducing charge recombination rates (6.51 × 10–4 s-1). Co doping increases the -OH bond on WO3/TiO2 surface, improves its hydrophilicity, and is more conducive to the reaction in aqueous electrolyte. Additionally, the nanorod array structure facilitates PEC reaction kinetics by providing open spaces for mass exchange. This work proposes a feasible strategy for improving photogenerated charge transport and enhancing PEC by combining regulation of the band structure of WO3/TiO2 heterostructures with morphology design.

Surface-Engineered Ni2P: An Efficient Oxygen Electrocatalyst for Zinc-Air Battery.

The surface engineering of electrocatalysts is one of the promising strategies to increase the intrinsic activity of electrocatalysts. It generates anion/cation vacancy defects and increases the electrochemically active surface area. We describethe surface engineering of Ni2P to favorably tune the bifunctional oxygen electrocatalytic activity and the development of a rechargeable zinc-air battery (ZAB). Ni2P encapsulated with N and P-dual doped carbon (Ni2P@NPC) is synthesized using a single-source precursor complex tris-(2,2'-bipyridine)nickel(II) bis(hexafluorophosphate). The surface engineering of the as-synthesized Ni2P@NPC is achieved by the controlled acid treatment at room temperature. The surface engineering removes carbon debris and opens the pores, exfoliates the encapsulating carbon layer, increases the P-vacancy in the crystal lattice, and boosts the electrochemically active surface area. Thesurface-engineered catalyst exhibits enhanced bifunctional activity towards oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). The electrocatalytically active sites of engineered catalysts are highly accessible for facilitated electron transfer kinetics. P-vacancy favors the facile formation of defect-rich OER active metal oxyhydroxide species. The rechargeable ZAB based on the engineered catalyst delivers a specific capacity of 770.25 mA h gZn-1, energy density of 692 Wh kgZn-1, and excellent charge-discharge cycling performance with negligible voltaic efficiency loss (0.6 %) after 100 h.

Molecular dynamics simulations of high-energy radiation damage in hcp-titanium considering electronic effects

Abstract Titanium and its alloys are widely used as structural materials under extreme conditions due to their exceptional specific strength. However, comprehensive studies on their high-energy radiation damage remain limited. Considering electronic effects, molecular dynamics (MD) simulations were performed to explore high-energy radiation damage in hcp-titanium (hcp-Ti), focusing on displacement cascades induced by primary knock-on atoms (PKAs) with energies ranging from 1 to 40 keV. This study investigates the generation and evolution of point defects resulting from collisional cascades, particularly examining the influence of PKA energy. Additionally, the distribution and morphology of clustering defects from these events were quantitatively investigated and qualitatively visualized. The results show a significant dependence of surviving defects on PKA energies, highlighting a critical range that exhibits a shift in cascade morphology. Furthermore, it is demonstrated that PKA energy significantly influences the formation and growth of defect clusters, with both interstitials and vacancies showing increased cluster fraction and sizes at higher PKA energies, albeit with different tendencies in their formation and aggregation behaviors. Morphological analysis emphasizes the role of subcascades and provides further insights into the mechanisms of defect evolution behind high-energy radiation damage. Our extensive study across a broad range of PKA energies provides essential insights into the understanding of high-energy radiation damage in hcp-Ti.

Electronic properties of InSe/CNT heterojunctions with the modulation of electric field and vacancy defects

We investigate van der Waals (vdW) heterojunctions by combining InSe and zigzag carbon nanotubes (CNT(n,0)) by first-principle calculations. When n ranges from 5 to 7, The heterojunctions show n-type Schottky contact. However, for n of 8, 9, and 11, the heterojunctions still retain the characteristic of semiconductors with bandgaps. The metallized InSe/CNT(10,0) heterojunction has the most amount of charge transfer and the highest tunneling probability. Ohmic contact can be formed in InSe/CNT(n,0) (n = 5–7) heterojunctions under the external electric field. The charge transfer is enhanced and Schottky barrier heights are significantly reduced in heterojunctions with Se vacancy defect. In vacancy defect causes the disappearance of Schottky barrier because of metallization of InSe and more charge transfer than Se vacancy defect in InSe/CNT. Our findings provide a direction for the application of InSe/CNT in tunable nanoelectronic devices.

Defect design and vacancy engineering of NiCo2Se4 spinel composite for excellent electromagnetic wave absorption

Vacancy engineering presents an appealing method for modifying the electronic structure of spinel architectures. However, based on well-defined vacancy concentrations, how to design anionic vacancies to modulate electromagnetic parameters as well as electromagnetic wave absorption (EMA) properties is less studied. Here, NiCo2Se4 spinel structures were prepared using different selenization methods, and the Se vacancy defect concentration was controlled by changing the annealing temperature, thus regulating the EMA properties. Among them, the design of the hollow structure effectively enhanced the EMA performance. Moreover, the increase of Se vacancy concentration increases the conductivity loss while regulating the electronic structure, and also acts as an unsaturated site to induce the formation of dipoles to optimize the polarization loss. The effective absorption bandwidth (EAB) of NiCo2Se4-130 reaches 8.48 GHz at 2.4 mm at the highest Se vacancy concentration. This work establishes a direct relationship between vacancy concentration and the electromagnetic wave dissipation capability, offering valuable insights for the development of advanced EMA materials.

Renewable synthesis of MoO3 nanosheets via low temperature phase transition for supercapacitor application

2D transition metal oxides have created revolution in the field of supercapacitors due to their fabulous electrochemical performance and stability. Molybdenum trioxides (MoO3) are one of the most prominent solid-state materials employed in energy storage applications. In this present work, we report a non-laborious physical vapor deposition (PVD) and ultrasonic extraction (USE) followed by vacuum assisted solvothermal treatment (VST) route (DEST), to produce 2D MoO3 nanosheets, without any complex equipment requirements. Phase transition in MoO3 is often achieved at very high temperatures by other reported works. But our well-thought-out, robust approach led to a phase transition from one phase to another phase, for e.g., hexagonal (h-MoO3) to orthorhombic (α-MoO3) structure at very low temperature (90 °C), using a green solvent (H2O) and renewable energy. This was achieved by implementing the concept of oxygen vacancy defects and solvolysis. The synthesized 2D nanomaterials were investigated for electrochemical performance as supercapacitor electrode materials. The α-MoO3 electrode material has shown supreme capacitance (256 Fg−1) than its counterpart h-MoO3 and mixed phases (h and α) of MoO3 (< 50 Fg−1). Thus, this work opens up a new possibility to synthesize electrocapacitive 2D MoO3 nanosheets in an eco-friendly and energy efficient way; hence can contribute in renewable circular economy.

Electronic and magnetic property of vacancy defects in monolayer PtSe2: A first-principles study

In this paper, we investigate the effect of Pt vacancy, Fe and Mn atoms on the magnetic properties of PtSe2 based on first principles. We find that the transition metal can successfully induce the magnetic properties of PtSe2 with a single atom of Fe or Mn and two atoms of Fe, Mn doped. On the basis of this study, the magnetic property of Pt vacancy on pure PtSe2, Mn doped PtSe2, (Fe, Mn) co-doped PtSe2 are investigated, respectively, and find that the introduction of Pt vacancy increase the magnetic moments of the VPt-PtSe2 and (Mn, VPt)-PtSe2 system, whereas the magnetic moments of the (Fe, Mn, VPt) system does not change greatly, but the introduction of Pt vacancy make the ΔE of the (Fe, Mn, VPt) system −206meV, which become more stable ferromagnetic material compared to (Fe, Mn)-PtSe2. We offer valuable insights for designing PtSe2-based spintronics and nanoelectronics.

Additive engineering for efficient wide-bandgap perovskite solar cells with low open-circuit voltage losses.

High-performance wide-bandgap (WBG) perovskite solar cells are used as top cells in perovskite/silicon or perovskite/perovskite tandem solar cells, which possess the potential to overcome the Shockley-Queisser limitation of single-junction perovskite solar cells (PSCs). However, WBG perovskites still suffer from severe nonradiative recombination and large open-circuit voltage (Voc) losses, which restrict the improvement of PSC performance. Herein, we introduce 3,3'-diethyl-oxacarbo-cyanine iodide (DiOC2(3)) and multifunctional groups (C=N, C=C, C-O-C, C-N) into perovskite precursor solutions to simultaneously passivate deep level defects and reduce recombination centers. The multifunctional groups in DiOC2(3) coordinate with free Pb2+ at symmetric sites, passivating Pb vacancy defects, effectively suppressing nonradiative recombination, and maintaining considerable stability. The results reveal that the power conversion efficiency (PCE) of the 1.68eV WBG perovskite solar cell with an inverted structure increases from 18.51% to 21.50%, and the Voc loss is only 0.487V. The unpackaged device maintains 95% of its initial PCE after 500h, in an N2 environment at 25°C.

Temperature-Gradient Solution Deposition Amends Unfavorable Band Structure of Sb2(S,Se)3 Film for Highly Efficient Solar Cells.

Band structure of a semiconducting film critically determines the charge separation and transport efficiency. In antimony selenosulfide (Sb2(S,Se)3) solar cells, the hydrothermal method has achieved control of band gap width of Sb2(S,Se)3 thin film through tuning the atomic ratio of S/Se, resulting in an efficiency breakthrough towards 10 %. However, the obtained band structure exhibits an unfavorable gradient distribution in terms of carrier transport, which seriously impedes the device efficiency improvement. To solve this problem, here we develop a strategy by intentionally regulating hydrothermal temperature to control the chemical reaction kinetics between S and Se sources with Sb source. This approach enables the control over vertical distribution of S/Se atomic ratio in Sb2(S,Se)3 films, forming a favorable band structure which is conducive to carrier transport. Meanwhile, the adjusted element distribution not only ensures the uniformity of grain structure, but also increases the Se content of the films and suppress sulfur vacancy defects. Ultimately, the device delivers a high efficiency of 10.55 %, which is among the highest reported efficiency of Sb2(S,Se)3 solar cells. This study provides an effective strategy towards manipulating the element distribution in mixed-anion compound films prepared by solution-based method to optimize their optical and electrical properties.

Vacancy Manipulation by Ordered Mesoporous Induced Optimal Carrier Concentration and Low Lattice Thermal Conductivity in BixSb2- xTe3 Yielding Superior Thermoelectric Performance.

For BixSb2- xTe3 (BST) in thermoelectric field, the element ratio is easily influenced by the chemical environment, deviating from the stoichiometric ratio and giving rise to various intrinsic defects. In P-type polycrystalline BST, SbTe and BiTe are the primary forms of defects. Defect engineering is a crucial strategy for optimizing the electrical transport performance of Bi2Te3-based materials, but achieving synchronous improvement of thermal performance is challenging. In this study, mesoporous SiO2 is utilized to successfully mitigate the adverse impacts of vacancy defects, resulting in an enhancement of the electrical transport performance and a pronounced reduction in thermal conductivity. Crystal and the microstructure of the continuous modulation contribute to the effective phonon-electronic decoupling. Ultimately, the peak zT of Bi0.4Sb1.6Te3/0.8 wt% SiO2 (with a pore size of 4nm) nanocomposites reaches as high as 1.5 at 348 K, and a thermoelectric conversion efficiency of 6.6% is achieved at ΔT = 222.7 K. These results present exciting possibilities for the realization of defect regulation in porous materials and hold reference significance for other material systems.

Zn-substituted Co3O4 crystal anchored on porous carbon nanofibers for high performance supercapacitors

Metal-organic frameworks (MOFs) are a promising class of electrode materials for supercapacitors. In this work, MOF-derived transition metal oxide/carbon nanofiber composites (ZnCoO/C) are synthesized through a freeze-drying method followed by a carbonization process. The crystal structure of the ZnCoO/C product is regulated by changing the ratio of Co to Zn, which in turn influences its electrode properties. The electrochemical tests reveal that the ZnCoO/C-2 electrode demonstrates an impressive specific capacitance of 356.3 F g-1 at 1 A g-1 and maintains a capacitance retention exceeding 77 % after 10,000 cycles, which exhibits a good cycling stability. It is found that appropriate Zn substitution can diminish the crystallinity of the material, augment the active sites, and enhance the specific capacitance of the electrode material. Considering the heteroatom substitution tends to introduce vacancy defects in the crystals, this work theoretically explores the effect of oxygen vacancies on the electrode materials. As the oxygen vacancy concentration increases, the band gap and the adsorption energy of the models decrease; conversely, the formation energy of the models shows an increasing tendency. This indicates that an increase in oxygen vacancies can enhance the electrical conductivity of electrode materials and facilitate their kinetic process but destroy the stability of crystal. This research explores the interplay between the microstructure and the electrochemical performance of electrode materials, providing a foundational reference for the design of structurally optimized high-performance electrodes and further elucidating the energy storage mechanisms in supercapacitors.

Molecular dynamics investigation on the mechanical properties of a novel 2D carbon allotrope: Planar net-τ nanoribbon

This study is focused on investigating of the mechanical properties of a recently discovered two-dimensional carbon allotrope, known as planar net-τ, through molecular dynamics simulations. The planar net-τ is a unique and unexplored carbon configuration known for its intricate network of carbon atoms arranged in a planar lattice. The study aims to improve understanding of the mechanical properties of planar net-τ. This includes investigating parameters such as Young's modulus, fracture strain, ultimate strength, strain at ultimate stress, and the stress-strain curve. This study achieves this by deliberately manipulating of variables, such as introduction of vacancy defects, altering temperature, and dimensional adjustments. Vacancy defects in 2D carbon allotropes significantly impair their mechanical properties, reducing stiffness and increasing mechanical failure. Changes in dimensions further impact these properties through contraction, affecting strength and elasticity. These results highlight the anisotropic nature of these structures.

The phase composition, dielectric, and energy storage performance of A-site vacancy modulated BaTiO3 ceramics with Bi(In1/2(Li0.5Ta0.5)1/2)O3 modification

The (1-x)Ba0.94Ce0.04TiO3-xBi(In1/2(Li0.5Ta0.5)1/2)O3 (BCT-BILT) relaxor ferroelectric ceramic system was explored based on the A-site vacancy design and defect dipole engineering. The impacts of different doping concentrations on the phase composition, dielectric and energy storage performance of the BCT-BILT ceramics were studied and discussed in detail. The pure BCT and 0.95BCT-0.05BILT samples exhibited a mixed crystal structure of tetragonal (T) and pseudo-cubic (PC) phase, while the BCT-BILT samples with x > 0.05 possessed a cubic (C) phase, accompanied by the secondary phases of BaBi2Ta2O9 and BaTa2O6. With an increase in the BILT doping concentration, the surface morphologies of the ceramics were continuously modulated, and the dielectric loss had been reduced to 0.001 at 1 kHz, which was beneficial to improve the energy storage properties. Compared to the pure BCT, the breakdown field strength was significantly enhanced owing to the formation of Aurivillius phase BaBi2Ta2O9 and the increased dielectric relaxation. Ultimately, the highest energy storage density of Wrec = 0.7 J/cm3 and high energy conversion efficiency of η = 95 % was realized at the composition of x = 0.05 under a small electric field of 130 kV/cm. Furthermore, the good temperature stability with the ΔWrec/Wrec30°C < 9 % and Δη/η30°C < 6.5 % was acquired for the samples with x = 0.20–0.30 in the temperature range of 30–120 °C, owing to the synergistic roles of the defect dipoles, impurities BaBi2Ta2O9, and polar nanoregions (PNRs). The 0.95BCT-0.05BILT ceramic obtains discharge energy density Wdis of 0.35 J/cm3 and fast discharge speed t0.9 of 312 ns at 60 kV/cm, current density CD of 255.4 A/cm2 and power density PD of 10.2 MW/cm3 at 80 kV/cm. This work is of guiding significance for designing and optimizing energy storage performance of lead-free relaxors from the perspective of defect building and engineering.

Elucidating the Role of Alkali Metal Carbonates in Impact on Oxygen Vacancies for Efficient and Stable Perovskite Solar Cells.

Effectively suppressing nonradiative recombination at the SnO2/perovskite interface is imperative for perovskite solar cells. Although the capabilities of alkali salts at the SnO2/perovskite interface have been acknowledged, the effects and optimal selection of alkali metal cations remain poorly understood. Herein, a novel approach for obtaining the optimal alkali metal cation (A-cation) at the interface is investigated by comparatively analyzing different alkali carbonates (A2CO3; Li2CO3, Na2CO3, K2CO3, Rb2CO3, and Cs2CO3). Theoretical calculations demonstrate that A2CO3 coordinates with undercoordinated Sn and O on the surface, effectively mitigating oxygen vacancy (VO) defects with increasing A-cation size, whereas Cs2CO3 exhibits diminished preferability owing to enhanced steric hindrance. The experimental results highlight the crucial role of Rb2CO3 in actively passivating VO defects, forming a robust bond with SnO2, and facilitating Rb+ diffusion into the perovskite layer, thereby enhancing charge extraction, alleviating deep-level trap states and structural distortion in the perovskite film, and significantly suppressing nonradiative recombination. X-ray absorption spectroscopy analyses further reveal the effect of Rb2CO3 on the local structure of the perovskite film. Consequently, a Rb2CO3-treated device with aperture area of 0.14 cm2 achieves a notable efficiency of 22.10%, showing improved stability compared to the 20.11% achieved for the control device.

Study of radiation-induced structural changes in the near-surface layer of ZrO2 ceramics caused by He2+ irradiation

Abstract The aim of this study is to determine changes in the near-surface layer of ZrO2 ceramics caused by irradiation with low-energy He2+ ions, as well as the associated formation of defects and structural deformations. During the experimental work conducted, it was established that the accumulation of deformation-structural distortions is of two stage nature, having a direct dependence on irradiation fluence and, therefore, on atomic displacement value. It was determined that at small atomic displacement values (less than 10 dpa), the main mechanisms of structural distortions are caused by tensile residual stresses, the value of which is less than 0.1 GPa. At the same time, the deformation distortion of chemical bonds has a pronounced anisotropy associated with a more pronounced distortion of the Zr–OI chemical bonds, the distortion of which results in the formation of vacancy defects in the form of VO. During determination of alterations in optical characteristics depending on the atomic displacement value, it was found that the dominant role at small values of dpa (less than 10 dpa) is played by point defects, which influence the formation of obstacles in the form of absorbing centers. In this case, an increase in the irradiation fluence above 1017 ion/cm2 results in a growth in the linear refractive index, the change of which has a direct correlation with the value of residual stresses in the damaged layer. Certain dependencies of changes in structural features and their relationship with deformation distortions, as well as the accumulation of vacancy defects, can subsequently be used to predict the potential of using these ceramics as materials for new generation nuclear reactors.

SnSe2 Quantum Dots and Chlorhexidine Acetate Suppress Synergistically Non-radiative Recombination Loss for High Efficiency and Stability Perovskite Solar Cells.

Non-radiative recombination losses limit the property of perovskite solar cells (PSCs). Here, a synergistic strategy of SnSe2QDs doping into SnO2 and chlorhexidine acetate (CA) coating on the surface of perovskite is proposed. The introduction of 2D SnSe2QDs reduces the oxygen vacancy defects and increases the carrier mobility of SnO2. The optimized SnO2 as a buried interface obviously improves the crystallization quality of perovskite. The CA containing abundant active sites of ─NH2/─NH─, ─C═N, CO, ─Cl groups passivate the defects on the surface and grain boundary of perovskite. The alkyl chain of CA also improves the hydrophobicity of perovskite. Moreover, the synergism of SnSe2QDs and CA releases the residual stress and regulates the energy level arrangement at the top and bottom interface of perovskite. Benefiting from these advantages, the bulk and interface non-radiative recombination loss is greatly suppressed and thereby increases the carrier transport and extraction in devices. As a result, the best power conversion efficiency (PCE) of 23.41% for rigid PSCs and the best PCE of 21.84% for flexible PSCs are reached. The rigid PSC maintains 89% of initial efficiency after storing nitrogen for 3100 h. The flexible PSCs retain 87% of the initial PCE after 5000 bending cycles at a bending radius of 5 mm.

Adsorbtive removal of HF toxic gas via tinsulfide monolayer modification: A molecular perspective

Hydrofluoric Acid (HF) is considered one of the most hazardous chemicals used in industrial plants. Even small exposures to HF can have fatal consequences if not promptly and properly treated. Various research teams have presented numerous substances with the objective of capturing or detecting toxic HF gas. In this study, we explore the impact of HF gas on a single layer of SnS by employing density functional theory (DFT). The interaction nature between the gas molecule and the adsorbent is elucidated by analyzing the related adsorption energy, electronic structure properties and differential charge transfer. The findings indicate that HF is physically adsorbed on the pristine SnS with an adsorption energy value of −0.63 eV. By introducing a Sn mono vacancy defect, the modification of SnS enhances the adsorption energy to −1.26 eV, resulting in a chemisorption process. Molecular fluorine (F2) was discovered to undergo a barrierless reaction with SnS, resulting in the formation of fluorine-substituted SnS. It has been discovered that the substitution of fluorine atoms enhances the reactivity of SnS towards hydro-gen fluoride gas. The adsorption potential of the studied structures towards HF gas was determined to be in the following order: F2SnS > VSn–SnS > VS-SnS ∼ SnS. The current study is anticipated to offer new molecular insights that could lead to the creation of innovative devices for detecting or eliminating HF toxic gas from a specific atmosphere.

High oxygen vacancy concentration and improved electrical conductivity in tetragonal LaNbO4 stabilized by Ga and Mo Co-doping on the Nb site

The LaNbO4-based materials were well documented to be good ionic conductors with the charge carriers of protons or interstitial oxygen ions. Herein, for the first time, we reported that the high oxide ion conduction, e.g. 3 × 10−3 S cm−1 at 900 °C, mediated by oxygen vacancies was achieved in LaNbO4 via equimolar Ga and Mo co-doping on the Nb site. Such a co-doping effectively stabilize the high temperature tetragonal structure of LaNbO4 to room temperature, and thus represents the first case of room temperature tetragonal LaNbO4 with high oxygen vacancy concentration, in contrast with the previously reported tetragonal LaNbO4 stabilized by isovalent doping free of oxygen vacancies or donor-doping with interstitial oxygen. The local structure and conducting mechanism of oxygen vacancy defects were thoroughly studied by computational simulations. The results revealed that the oxygen vacancy was accommodated by transforming two neighboring isolated NbO4 tetrahedrons into a corner-sharing Nb2O7 unit, and the oxygen ion migrated via a cooperative process involving the breaking and reforming of Nb2O7 units, assisted by synergic rotation and deformation of other neighboring NbO4 tetrahedra. These findings provided us a more comprehensive understanding for the LaNbO4-based materials and emphasized the possibility of developing LaNbO4 material as oxide-ion conductors mediated by high concentration of oxygen vacancies.