Engineering of oxygen vacancy and bismuth cluster assisted ultrathin Bi_(12)O_(17)Cl_(2)nanosheets with efficient and selective photoreduction of CO_(2)to CO

The photocatalytic conversion of CO_(2)into solar‐powered fuels is viewed as a forward‐looking strategy to address energy scarcity and global warming.This work demonstrated the selective photoreduction of CO_(2)to CO using ultrathin Bi_(12)O_(17)Cl_(2)nanosheets decorated with hydrothermally synthesized bismuth clusters and oxygen vacancies(OVs).The characterizations revealed that the coexistences of OVs and Bi clusters generated in situ contributed to the high efficiency of CO_(2)–CO conversion(64.3μmol g^(−1)h^(−1))and perfect selectivity.The OVs on the facet(001)of the ultrathin Bi_(12)O_(17)Cl_(2)nanosheets serve as sites for CO_(2)adsorption and activation sites,capturing photoexcited electrons and prolonging light absorption due to defect states.In addition,the Bi‐cluster generated in situ offers the ability to trap holes and the surface plasmonic resonance effect.This study offers great potential for the construction of semiconductor hybrids as multiphotocatalysts,capable of being used for the elimination and conversion of CO_(2)in terms of energy and environment.

Boosting Hydrogen Storage Performance of MgH_(2) by Oxygen Vacancy-Rich H-V_(2)O_(5) Nanosheet as an Excited H-Pump

MgH_(2) is a promising high-capacity solid-state hydrogen storage material,while its application is greatly hindered by the high desorption temperature and sluggish kinetics.Herein,intertwined 2D oxygen vacancy-rich V_(2)O_(5) nanosheets(H-V_(2)O_(5))are specifically designed and used as catalysts to improve the hydrogen storage properties of MgH_(2).The as-prepared MgH_(2)-H-V_(2)O_(5) composites exhibit low desorption temperatures(Tonset=185℃)with a hydrogen capacity of 6.54 wt%,fast kinetics(Ea=84.55±1.37 kJ mol^(-1) H_(2) for desorption),and long cycling stability.Impressively,hydrogen absorption can be achieved at a temperature as low as 30℃ with a capacity of 2.38 wt%within 60 min.Moreover,the composites maintain a capacity retention rate of~99%after 100 cycles at 275℃.Experimental studies and theoretical calculations demonstrate that the in-situ formed VH_(2)/V catalysts,unique 2D structure of H-V_(2)O_(5) nanosheets,and abundant oxygen vacancies positively contribute to the improved hydrogen sorption properties.Notably,the existence of oxygen vacancies plays a double role,which could not only directly accelerate the hydrogen ab/de-sorption rate of MgH_(2),but also indirectly affect the activity of the catalytic phase VH_(2)/V,thereby further boosting the hydrogen storage performance of MgH_(2).This work highlights an oxygen vacancy excited“hydrogen pump”effect of VH_(2)/V on the hydrogen sorption of Mg/MgH_(2).The strategy developed here may pave a new way toward the development of oxygen vacancy-rich transition metal oxides catalyzed hydride systems.

Rationalizing the impact of oxygen vacancy on polysulfide conversion kinetics for highly efficient lithium-sulfur batteries

The“shuttle effect”of lithium polysulfides(LiPSs)is a huge challenge for practical use of high-energydensity lithium-sulfur(Li-S)batteries,and one of the main reasons is the sluggish kinetics of sulfur conversion.Metal oxides are able to expedite the sulfur electrochemistry,and the structural defects enhance the adsorption-conversion ability of metal oxides for polysulfides.However,a significant research gap still remains regarding the relationship between the oxygen vacancy concentration and the adsorptivecatalytic performance of metal oxides.Herein,we establish a correlation between oxygen vacancy concentration and adsorptive-catalytic properties by using tungsten oxide(WO_(x))as model catalysts.It is revealed that high-concentration oxygen vacancy is beneficial for enhancing the binding between tungsten oxide and LiPSs,reducing the energy barrier of Li_(2)S decomposition,and promoting polysulfide conversion kinetics.Consequently,the Li-S batteries using the tungsten oxide with high-concentration oxygen vacancies deliver high initial discharge capacity of 1169 mA h g^(-1)at 0.2 C and 865 mA h g^(-1)at 2 C,low attenuation rate of 0.064%per cycle over 1100 cycles at 2 C.With a high sulfur area loading of 5.34 mg cm^(-2),the Li-S batteries still exhibit high initial gravimetric capacity of 982 mA h g^(-1)at 0.1 C and areal capacity of 5.92 mA h cm^(-2).This work promotes the feasibility of defect engineering on metal oxides as an effective mean to enhance the practicality of Li-S batteries.

Tuning Li nucleation and growth via oxygen vacancy-enriched 3D flexible self-supporting protection layer of P-Mn_(3)O_(4-x)for advanced lithium-sulfur batteries

Lithium sulfur batteries have attracted much attention due to their high theoretical specific energy and environmental friendliness.However,the practical application is severely plagued by the cycling life issues resulting from the uncontrollable generation and growth of Li dendrites.Herein,an innovative 3D flexible self-supporting Li anode protection layer of P-Mn_(3)O_(4-x)is constructed via a facile solvothermal method followed by an annealing process.Benefiting from the rich oxygen vacancies coupled with the 3D flexible self-supporting skeleton,abundant lithiophilic sites and high ionic conductivity are obtained,which succeed in guiding Li+homogeneous adsorption and redistribution,accelerating Li+diffusion rate,inducing Li+uniform deposition and nucleation.DFT calculations and experimental results conclusively demonstrate such a protection mechanism.Meanwhile,the effective anchoring and catalytic nature of polar P-Mn_(3)O_(4-x)can also be applied as an immobilization-diffusion-conversion host to improve polysulfides redox.Taking advantage of these merits,super-stable functions for Li symmetric cell matched with P-Mn_(3)O_(4-x)layer are achieved,which exhibits an ultralong lifespan of>5000 h with an ultralow overpotential of 20 m V,far lower than that of bare Li symmetric cell(overpotential of 800 m V only after 250 h)at high current densities of 5 m A cm^(-2)and high plating/stripping capacity of 10 m A h cm^(-2).Even in Li|P-Mn_(3)O_(4-x)||S full cell at 1 C,a high initial discharge specific capacity of 843.1 m A h g^(-1)is still delivered with ultralow capacity fading rate of 0.07%per cycle after 250 cycles,further confirming the synergistic regulation of P-Mn_(3)O_(4-x)for Li nucleation behavior.This work illustrates a sufficient guarantee of 3D protection layer coupled with oxygen vacancies in guiding Li diffusion and nucleation behavior and provides new guidance for promoting the development of advanced Li-S batteries.

CoSnO_(3)/C nanocubes with oxygen vacancy as high-capacity cathode materials for rechargeable aluminum batteries

Rechargeable aluminum batteries(RABs)are attractive cadidates for next-generation energy storage and conversion,due to the low cost and high safety of Al resources,and high capacity of metal Al based on the three-electrons reaction mechanism.However,the development of RABs is greatly limited,because of the lack of advanced cathode materials,and their complicated and unclear reaction mechanisms.Exploring the novel nanostructured transition metal and carbon composites is an effective route for obtaining ideal cathode materials.In this work,we synthesize porous CoSnO_(3)/C nanocubes with oxygen vacancies for utilizing as cathodes in RABs for the first time.The intrinsic structure stability of the mixed metal cations and carbon coating can improve the cycling performance of cathodes by regulating the internal strains of the electrodes during volume expansion.The nanocubes with porous structures contribute to fast mass transportation which improves the rate capability.In addition to this,abundant oxygen vacancies promote the adsorption affinity of cathodes,which improves storage capacity.As a result,the CoSnO_(3)/C cathodes display an excellent reversible capacity of 292.1 mAh g^(-1) at 0.1 A g^(-1),a good rate performance with 109 mAh g^(-1) that is maintained even at 1 A g^(-1) and the provided stable cycling behavior for 500 cycles.Besides,a mechanism of intercalation of Al^(3+)within CoSnO_(3)/C cathode is proposed for the electrochemical process.Overall,this work provides a step toward the development of advanced cathode materials for RABs by engineering novel nanostructured mixed transition-metal oxides with carbon composite and proposes novel insights into chemistry for RABs.

Oxygen vacancy defects engineering on Cu-doped Co_(3)O_(4) for promoting effective COS hydrolysis

The activation of H_(2)O is a key step of the COS hydrolysis,which may be tuned by oxygen vacancy defects in the catalysts.Herein,we have introduced Cu into Co_(3)O_(4) to regulate the oxygen vacancy defect content of the catalysts.In situ DRIFTS and XPS spectra reveal that COS and H_(2)O are adsorbed and activated by oxygen vacancy.The 10 at%Cu doped Co_(3)O_(4) sample(10Cu-Co_(3)O_(4))exhibits the optimal activity,100%of COS conversion at 70℃.The improved oxygen vacancies of CueCo_(3)O_(4) accelerate the activation of H_(2)O to form active -OH.COS binds with hydroxyl to form the intermediate HSCO^(-)_(2),and then the activated-OH on the oxygen vacancy reacts with HSCO^(-)_(2) to form HCO^(-)_(3).Meanwhile,the catalyst exhibits high catalytic stability because copper species(Cu+/Cu^(2+))redox cycle mitigate the sulfation of Co_(3)O_(4)(Co^(2+)/Co^(3+)).Our work offers a promising approach for the rational design of cobalt-related catalysts in the highly efficient hydrolysis COS process.

Alleviating Interfacial Recombination of Heterojunction Electron Transport Layer via Oxygen Vacancy Engineering for Efficient Perovskite Solar Cells Over 23%

Electron transport layer(ETL)is pivotal to charge carrier transport for PSCs to reach the Shockley-Queisser limit.This study provides a fundamental understanding of heterojunction electron transport layers(ETLs)at the atomic level for stable and efficient perovskite solar cells(PSCs).The bilayer structure of an ETL composed of SnO_(2) on TiO_(2) was examined,revealing a critical factor limiting its potential to obtain efficient performance.Alteration of oxygen vacancies in the TiO_(2) underlayer via an annealing process is found to induce manipulated band offsets at the interface between the TiO_(2) and SnO_(2) layers.In-depth electronic investigations of the bilayer structure elucidate the importance of the electronic properties at the interface between the TiO_(2) and SnO_(2) layers.The apparent correlation in hysteresis phenomena,including current density-voltage(J-V)curves,appears as a function of the type of band alignment.Density functional theory calculations reveal the intimate relationship between oxygen vacancies,deep trap states,and charge transport efficiency at the interface between the TiO_(2) and SnO_(2) layers.The formation of cascade band alignment via control over the TiO_(2) underlayer enhances device performance and suppresses hysteresis.Optimal performance exhibits a power conversion efficiency(PCE)of 23.45%with an open-circuit voltage(V_(oc))of 1.184 V,showing better device stability under maximum power point tracking compared with a staggered bilayer under one-sun continuous illumination.

Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO_3:a density functional theory study

Oxygen vacancy formation and migration in La0.9Sr0.1Ga0.8Mg0.2O3-5 （LSGM） with various crystal symmetries （cubic, rhombohedral, orthorhombic, and monoclinic） are studied by employing first-principles calculations based on density functional theory （DFT）. It is shown that the cubic LSGM has the smallest band gap, oxygen vacancy formation energy, and migration barrier, while the other three structures give rise to much larger values for these quantities, implying the best oxygen ion conductivity of the cubic LSGM among the four crystal structures. In out calculations, one oxygen vacancy migration pathway is considered in the cubic and rhombohedral structures due to all the oxygen sites being equivalent in them, while two vacancy migration pathways with different migration barriers are found in the orthorhombic and monoclinic symmetries owing to the existence of nonequivalent O1 and 02 oxygen sites. The migration energies along the migration pathway linking the two 02 sites are obviously lower than those along the pathway linking the O1 and 02 sites. Considering the phase transitions at high temperatures, the results obtained in this paper can not only explain the experimentally observed different behaviours of the oxygen ionic conductivity of LSGM with different symmetries, but also predict the rational crystal structures of LSGM for solid oxide fuel cell applications.

Oxygen vacancy enhancing mechanism of nitrogen reduction reaction property in Ru/TiO2

To search the new effective nitrogen reduction reaction(NRR)electrocatalyst is very important for the ammonia-based industry.Herein,we reported the design of a novel NRR electrocatalyst with Ru NPs loaded on oxygen-vacancy TiO2(Ru/TiO2-Vo).Structural characterizations revealed that oxygen vacancy was loaded in the matrix of Ru/TiO2-Vo.Electrocatalytic results indicated that Ru/TiO2-Vo showed good NRR performance(2.11μg h^-1 cm^-2).Contrast tests showed that NRR property of Ru/TiO2-Vo was much better than those of Ru/TiO-12(B)(0.53μg hcm^-2)and Ru/P25(0.42μg h^-1 cm^-2).Furthermore,density functional theory calculation results indicated catalytic mechanism of NRR and rate-determining step(*N2+1/2 H2→*N+*NH)was the potential-determining step with the overpotential requirement of 0.21 V.A combination of electronic structure analysis and catalytic measurement shed light on the synergistic effect of Ru and oxygen vacancy on the NRR performance.

A Novel Hybrid Point Defect of Oxygen Vacancy and Phosphorus Doping in TiO_(2)Anode for High-Performance Sodium Ion Capacitor

Although sodium ion capacitors(SICs)are considered as one of the most promising electrochemical energy storage devices(organic electrolyte batteries,aqueous batteries and supercapacitor,etc.)due to the combined merits of battery and capacitor,the slow reaction kinetics and low specific capacity of anode materials are the main challenges.Point defects including vacancies and heteroatoms doping have been widely used to improve the kinetics behavior and capacity of anode materials.However,the interaction between vacancies and heteroatoms doping have been seldomly investigated.In this study,a hybrid point defects(HPD)engineering has been proposed to synthesize TiO_(2) with both oxygen vacancies(OVs)and P-dopants(TiO_(2)/C-HPD).In comparison with sole OVs or P-doping treatments,the synergistic effects of HPD on its electrical conductivity and sodium storage performance have been clarified through the density func-tional theory calculation and sodium storage characterization.As expected,the kinetics and electronic conductivity of TiO_(2)/C-HPD3 are significantly improved,resulting in excellent rate performance and outstanding cycle stability.Moreover,the SICs assembled from TiO_(2)/C-HPD3 anode and nitrogen-doped porous carbon cathode show outstanding power/energy density,ultra-long life with good capacity retention.This work provides a novel point defect engineering perspective for the development of high-performance SICs electrode materials.

Conversion of Catalytically Inert 2D Bismuth Oxide Nanosheets for Effective Electrochemical Hydrogen Evolution Reaction Catalysis via Oxygen Vacancy Concentration Modulation

Oxygen vacancies(Vo)in electrocatalysts are closely correlated with the hydrogen evo-lution reaction(HER)activity.The role of vacancy defects and the effect of their concentration,how-ever,yet remains unclear.Herein,Bi2O3,an unfavorable electrocata-lyst for the HER due to a less than ideal hydrogen adsorption Gibbs free energy(ΔGH*),is utilized as a perfect model to explore the func-tion of Vo on HER performance.Through a facile plasma irradia-tion strategy,Bi2O3 nanosheets with different Vo concentrations are fabricated to evaluate the influence of defects on the HER process.Unexpectedly,while the generated oxygen vacancies contribute to the enhanced HER performance,higher Vo concentrations beyond a saturation value result in a significant drop in HER activity.By tunning the Vo concentration in the Bi_(2)O_(3)nanosheets via adjusting the treatment time,the Bi2O3 catalyst with an optimized oxygen vacancy concentration and detectable charge carrier concentration of 1.52×10^(24)cm^(−3)demonstrates enhanced HER performance with an overpotential of 174.2 mV to reach 10 mA cm^(−2),a Tafel slope of 80 mV dec−1,and an exchange current density of 316 mA cm−2 in an alkaline solution,which approaches the top-tier activity among Bi-based HER electrocatalysts.Density-functional theory calculations confirm the preferred adsorption of H*onto Bi2O3 as a function of oxygen chemical potential(ΔμO)and oxygen partial potential(PO2)and reveal that high Vo concentrations result in excessive stability of adsorbed hydrogen and hence the inferior HER activity.This study reveals the oxygen vacancy concentration-HER catalytic activity relationship and provides insights into activating catalytically inert materials into highly efficient electrocatalysts.

Oxygen migration triggering molybdenum exposure in oxygen vacancy-rich ultra-thin Bi_(2)MoO_(6) nanoflakes: Dual binding sites governing selective CO_(2) reduction into liquid hydrocarbons

Oxygen vacancy plays vital roles in regulating the electronic and charge distribution of the oxygen deficient materials.Herein,abundant oxygen vacancies are created during assembling the two-dimensional(2D)ultra-thin Bi_(2)MoO_(6) nanoflakes into three dimensional(3D)Bi_(2)MoO_(6) nanospheres,resulting in significantly improved performance for photocatalytical conversion of CO_(2) into liquid hydrocarbons.The increased performance is contributed by two primary sites,namely the abundant oxygen vacancy and the exposed molybdenum(Mo)atom induced by oxygen-migration,as revealed by the theoretical calculation.The oxygen vacancy(Ov)and uncovered Mo atom serving as dual binding sites for trapping CO_(2) molecules render the synchronous fixation-reduction process,resulting in the decline of activation energy for CO_(2) reduction from 2.15 eV on bulk Bi_(2)MoO_(6) to 1.42 eV on Ov-rich Bi_(2)MoO_(6).Such a striking decrease in the activation energy induces the efficient selective generation of liquid hydrocarbons,especially the methanol(C_(2)H_(5) OH)and ethanol(CH_(3) OH).The yields of CH_(3) OH and C_(2)H_(5) OH over the optimal Ov-Bi_(2)MoO_(6) is high up to 106.5 and 10.3μmol g^(-1) respectively,greatly outperforming that on the Bulk-Bi_(2)MoO_(6).

Effect of Sm on Gas-Sensing Properties of SnO_2with Different Oxygen Vacancy Concentrations

The SnO2-x. with different oxygen vacancy concentrations was modified by addling Sm. The modified SnO2-x was investigated by means of X-ray diffraction, X-ray photoelectron spectroscope, and scanning electron microscopy. Its gas-sensing properties to C2H6, C6H14, C2H5OH, CO, and H2 were studied too. The experiment results show that the gas-sensing properties of Sm/SnO2-x depend upon the amount of oxygen vacancies, therefore it is possible to improve gas-sensing properties of doped SnO2 by controlling its concentration of oxygen vacancy.

Synergistic effect of the metal-support interaction and interfacial oxygen vacancy for CO_(2) hydrogenation to methanol over Ni/In_(2)O_(3) catalyst:A theoretical study

Indium oxide supported nickel catalyst has been experimentally confirmed to be highly active for CO_(2) hydrogenation towards methanol.In this work,the reaction mechanism for CO_(2) hydrogenation to methanol has been investigated on a model Ni/In_(2)O_(3) catalyst,i.e.,Ni_(4)/In_(2)O_(3),via the density functional theory(DFT)study.Three possible reaction pathways,i.e.,the formate pathway,CO hydrogenation and the reverse water-gas-shift(RWGS)pathways,have been examined on this model catalyst.It has been demonstrated that the RWGS pathway is the most theoretically-favored for CO_(2) hydrogenation to methanol.The complete RWGS pathway follows CO_(2)+6 H→COOH+5 H→CO+H_(2)O+4 H→HCO+H_(2)O+3 H→H_(2)CO+H_(2)O+2 H→H_(3)CO+H_(2)O+H→H_(3)COH+H_(2) O.Furthermore,it has been also proved that the interfacial oxygen vacancy can serve as the active site for boosting the CO_(2) adsorption and charge transfer between the nickel species and indium oxide,which synergistically promotes the consecutive CO_(2) hydrogenation towards methanol.

Oxygen Vacancy-induced Electron Density Tuning of Fe_(3)O_(4) for Enhanced Oxygen Evolution Catalysis

Despite the tremendous efforts devoted to enhancing the activity of oxygen evolution reaction(OER)catalysts,there is still a huge challenge to deeply understand the electronic structure characteristics of transition metal oxide to guide the design of more active catalysts.Herein,Fe_(3)O_(4)with oxygen vacancies(Fe_(3)O_(4)-Vac)was synthesized via Ar ion irradiation method and its OER activity was greatly improved by properly modulating the electron density around Fe atoms.The electron density of Fe_(3)O_(4)-Vac around Fe atoms increased compared to that of Fe_(3)O_(4)according to the characterization of synchrotron-based X-ray absorption near-edge structure(XANES),extended X-ray absorption fine structure(EXAFS)spectra,and density functional theory(DFT)calculation.Moreover,the DFT results indicate the enhancement of the desorption of HOO^(*)groups which significantly reduced the OER reaction barrier.Fe_(3)O_(4)-Vac catalyst shows an overpotential of 353 m V,lower than that of Fe OOH(853 m V)and Fe_(3)O_(4)(415 m V)at 10 m A cm^(-2),and a low Tafel slope of 50 m V dec^(-1)in 1 M KOH,which was even better than commercial RuO_(2)at high potential.This modulation approach provides us with valuable insights for exploring efficient and robust water-splitting electrocatalysts.

Confining ultrahigh oxygen vacancy SnO_(2) nanocrystals into nitrogen-doped carbon for enhanced Li-ion storage kinetics and reversibility

Oxygen vacancies (V_(o)) engineering has been deemed to an effective tactic for enhancing Li-ion storage kinetics and reversibility of SnO_(2)-based anode materials.Herein,we demonstrated the confinement of ultrahigh V_(o)SnO_(2) nanocrystals into N-doped carbon frameworks to boost their high-rate and cycle life.Density functional theory (DFT) calculations reveal that abundant V_(o) in SnO_(2) facilitates the adsorption to Li-ion with remarkably increased carrier concentration.The 6.0 nm-sized SnO_(2) particles and the embedded design effectively stabilize the structural integrity during de-/lithiation.Meantime,the as-formed large hetero-interface also expedites the electron transfer.These merits guarantee its high-rate performance and superior cycling stability.Consequently,this sample exhibits a high capacity of 1368.9m Ah g^(-1)at 0.1 A g^(-1),and can still maintain 488.5 mAh g^(-1)at 10 A g^(-1)and a long life over 400 cycles at 5 A g^(-1)with 96.6%capacity retention,which is among the best report for Sn-contained anode materials.This work sheds light on ultrahigh Vo and structural design in conversion-type oxides for highperformance lithium-ion batteries (LIBs).

Effect of oxygen vacancy defect on the magnetic properties of Co-doped ZnO

The influence of oxygen vacancy on the magnetism of Co-doped ZnO has been investigated by the first-principles calculations. It is suggested that oxygen vacancy and its location play crucial roles on the magnetic properties of Co-doped ZnO. The exchange coupling mechanism should account for the magnetism in Co-doped ZnO with oxygen vacancy and the oxygen vacancy is likely to be close to the Co atom. The oxygen vacancy （doping electrons） might be available for carrier mediation but is localized with a certain length and can strengthen the ferromagnetic exchange interaction between Co atoms.

Oxygen Vacancy-Enriched FeOx Nanoparticle Electrocatalyst for the Oxygen Reduction Reaction

FeOx electrocatalysts for the oxygen reduction reaction were prepared via one-step synthesis using electron impact with cold plasma as the electron source.Given the low operation temperature,FeOx by plasma technology showed a smaller particle size than that prepared via conventional calcination.Notably,electron impact produced more oxygen vacancies and a larger surface area on FeOx,which increased active sites and electronic conductivity,than plasma.Electrochemical investigations indicated that FeOx prepared by plasma exhibited remarkable oxygen reduction reaction activity toward the four-electron electrochemical reduction of oxygen.The results demonstrated that this facile fabrication method is a promising route for developing cost-eff ective and high-performance catalysts to be used in electrochemical applications.

Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO_2 dilute magnetic semiconductors

According to density functional theory （DFT） using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy （Vo） in a （Ti,Co）06 distorted octahedron on the spin density and magnetic properties of Co-doped rutile Ti02 dilute magnetic semiconductors. Our calculations suggest that the Vo location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the Vo is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6（t3g↑, t23g ↓） without any magnetic moment. However, if the Vo is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of Vo. Some positive spin polarization is induced around the adjacent O ions.

First-principles study of strain effect on the formation and electronic structures of oxygen vacancy in SrFeO_2

Motivated by recent experimental observations of metallic conduction in the quasi-two-dimensional SrFeO_2, we study the epitaxial strain effect on the formation and electronic structures of oxygen vacancy（Vo） by first-principles calculations.The bulk SrFeO_2 is found to have the G-type antiferromagnetic ordering（G-AFM） at zero strain, which agrees with the experiment. Under compressive strain the bulk SrFeO_2 keeps the G-AFM and has the trend of Mott insulator-metal transition.Different from most of the previous similar work about the strain effect on Vo, both the tensile strain and the compressive strain enhance the Vo formation. It is found that the competitions between the band energies and the electrostatic interactions are the dominant mechanisms in determining the Vo formation. We confirm that the Vo in SrFeO_2 would induce the n-type conductivity where the donor levels are occupied by the delocalized d_（x^2-y^2） electrons. It is suggested that the vanishing of n-type conductivity observed by the Hall measurement on the strained films are caused by the shift of donor levels into the conduction band. These results would provide insightful information for the realization of metallic conduction in SrFeO_2.