Zn 3d Research Articles

Effects of defects and impurities on the adsorption of H2O on smithsonite (101) surfaces: Insight from DFT-D and MD

In this paper, DFT-D calculations and MD simulations were first performed to systematically study the H 2 O adsorption on smithsonite (101) surface with different defects and impurities, mainly including Zn-vacancy defect and Fe, Mn, Cd, Co impurities. We found the H 2 O adsorption on the defective and impurity smithsonite surfaces were all depressed compared with the perfect surface. Moreover, we found the adsorption forms of H 2 O also changed greatly. The single H 2 O on perfect surface was dissociated adsorption, which mainly included the hybridizations of Zn 3d with O 2p orbitals as well as H 1s with O 2p orbitals, while that on Zn-vacancy surfaces changed to molecular adsorption, which mainly included the hybridization between Zn 3d and O 2p orbitals, and that on impurity surfaces can be observed both molecular and dissociated adsorption, which mainly included the hybridizations of d orbital of impurity atoms with O 2p orbital as well as H 1s with O 2p orbitals for the dissociated adsorption while d orbital of impurity atoms with O 2p orbital for the molecular adsorption. The analysis results demonstrated that the adsorption of H 2 O on the perfect smithsonite (101) surface was stronger and more stable than that on the defective and impurity surfaces. The adsorption of H 2 O on defective and impurity smithsonite surfaces was all depressed than the perfect surface.

A DFT-based method to determine the hydrophobicity change mechanism on sphalerite and pyrite surfaces caused by sodium dithionite

In this study, density functional theory (DFT) was used to investigate the separation mechanism of sphalerite and pyrite in the presence of sodium dithionite. The results showed that S atoms were preferred over Zn atoms on the ZnS (1 1 0) surface, but, the S atom was less reactive than the Fe atom on the FeS2 (1 0 0) surface. The S atom played a key role in interactions with atoms on the mineral surface. No orbital hybridization occurred between the S 3p and O 2p orbitals of S2O42–, and the Zn 3d orbitals on the ZnS (1 1 0) surface. Strong chemical interactions occurred between S, O, and Fe, via the hybridization of the S 3s, 3p, and O 2p orbitals of S2O42– and the Fe 3p, 3d, and 4s orbitals on the FeS2 (1 0 0) surface. In the presence of S2O42– prevented the collector from being effectively adsorbed by active particles on the surface of pyrite, which changed the hydrophobicity of pyrite. In the flotation experiments, the S2O42– ion was used as an inhibitor for pyrite to separate zinc and sulfur.

Van der Waals heterostructure of graphene Defected&Doped X(X = Au, N) composite ZnO monolayer: A First Principle study

GGA + U(Zn 3d = 10eV, O 2p = 7eV) and van der Waals correction methods (DFT-D2) were used to calculate the surface structural, electronic and optical properties of ZnO composite graphene (Z-G) system via first-principles. The binding energy and Bader charge transfer are calculated. When the composite site is at the top site and the interlayer distance is 2 Å, the ZnO composite graphene (Z-G) interface is the most stable, the energy value is 2.86eV. The Dirac point remained unchanged after intrinsic graphene composite ZnO, indicating that the interaction between intrinsic graphene and ZnO did not affect the excellent electrical conductivity of graphene. By studying the energy band, density of states, and optical properties of ZnO in graphene (ZGC-V) composite ZnO, Au and N doped graphene (ZGC-Au and ZGC-N) composite ZnO. It is found that doped and defected graphene composite ZnO the Dirac points disappeared, the bandgap value is 0.441eV, 0.831eV and 0.203eV, respectively. Electron-hole pair is well separated at the interface of doped and defected graphene composite ZnO. The defected and doped graphene composite ZnO lead to the blue shift phenomenon of light absorption peak, defected graphene composite ZnO absorption peak movement was the maximum of 1.64eV. The change of band gap and optical properties provides a theoretical explanation for the excellent performance of ZnO composite graphene (Z-G) in photocatalysts and ultraviolet light-emitting devices.

First-principles calculations on photocatalytic activity of ZnWO4 doped with Lithium

In this paper, ZnWO4 -doped with of Li. dielectric and the consequent optical refraction constants have been calculated according to density function theory (DFT) and by using CASTEP calculation method. GGA approximation has been used for correlation and exchange effects and results have been compared by experimental results. The calculations showed that doped ZnWO4 with Li (18.8%), dielectric constant will increase and structure of the main spectrum goes toward less energy which satisfies the corresponding experimental data result. The theoretical data reveal that main contributors in the valence band of ZnWO4 are the Zn 3d-, W 5d- and O 2p-like states: the Zn 3d- and W 5d-like states contribute mainly at the bottom, whilst the O 2p-like states at the top of the valence band, with also significant portions of contributions of the above states throughout the whole valence-band region of the tungstate under study. The DFT calculations suggest that the Li doping and the induced OVs can narrow the band gap which enhances photocatalytic activity in the visible light region.

Photocatalytic performance of coupled semiconductor ZnO–CuO nanocomposite coating prepared by a facile brass anodization process

Coupled semiconductor metallic oxides have been largely taken into consideration due to the photocatalytic application. In this work, ZnO–CuO coating nanocomposite was fabricated by simple anodic oxidation of alpha brass at different anodizing times. The crystalline structure of hexagonal ZnO and monoclinic CuO phases were demonstrated by X-ray diffraction (XRD). Field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) observation indicated the heterostructure formation of ZnO flower-like and CuO patches-like after 30 min anodizing. Brunauer-Emmett-Teller (BET) method was conducted for specific surface area measurement of the samples. Cyclic voltammetry (CV) and Pourbiax diagram indicated that the brass oxidation process starts with the formation of ZnO followed by CuO formation. Diffuse reflectance spectroscopy (DRS) demonstrated that the band gap energy of the ZnO–CuO nanocomposite narrowed by raising anodizing time owing to the formation of the Cu(3d) energy state near the Zn (3d) valence band. Photoluminescence (PL) spectra revealed that the lifetime of the photo-excited electron-hole increased by the effective combination between CuO and ZnO in anodized brass after 30 min. The photocatalytic performance of ZnO–CuO nanocomposites with different anodization times was estimated by the degradation of 2 mg/L methylene blue (MB) and colorless phenol solution under visible light irradiation. After 30 min, the anodized brass with an estimated 3 eV band gap energy exhibited 54 and 49% degradation of MB and phenol, respectively, after 300 min, which was the highest efficiency among all the samples. Also, the highest photo-degradation was obtained at 8 mm2/mL of surface area to volume of dye solution. Recyclability results showed only a 5% drop-in photocatalytic activity after three cycles. Finally, the photo-degradation mechanism was proposed based on the role of holes and hydroxyl radicals, using various scavengers.

The enhanced photocatalytic activity of ZnO nanorods/CuO nanourchins composite prepared by chemical bath precipitation

In this work, ZnO nanorods (NRs)/CuO nanourchins (NUs) were composed together to achieve the highest efficiency in methylene blue (MB) degradation. The nanocomposites were fabricated via a one-step, facile, and solution-based method named chemical bath precipitation. Crystal structures of hexagonal ZnO NRs and monoclinic CuO NUs phases were detected by X-ray diffraction (XRD) analysis, while field emission scanning electron microscopy (FESEM) confirmed the formation of ZnO NRs and CuO NUs with favorable interconnectivity. The chemical bonding stage of the Cu2+, Zn2+, and O2− were investigated with high-resolution X-ray photoelectron spectroscopy (HRXPS). Brunauer-Emmett-Teller (BET) method depicted a relatively wide pore size distribution for all the samples. Diffuse reflectance spectroscopy (DRS) demonstrated that band gap energy of ZnO NRs further narrowed by raising CuO concentration owing to the formation of the Cu(3d) energy state near the Zn(3d) valance band. Photoluminescence (PL) spectra revealed that the combination of ZnO NRs with CuO NUs significantly increased the lifetime of the photo-excited charge carriers. The ZnO/(10 mol%)CuO nanocomposite with the band gap energy of 2.9 eV and pore volume of 0.0180 cm3/g exhibited the highest efficiency and complete degradation of MB in less than 240 min. The photo-degradation kinetics of the as-prepared nanocatalyst followed a pseudo-first-order reaction model and exhibited about 12 times faster than ZnO. Finally, the photo-degradation mechanisms are proposed based on the role of reactive oxygen species and photo-generated charge carriers.

Effect of Zn doping on electronic structure and optical properties zincblende GaN (A DFT + U insight)

The development of new materials, having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic technologies. Keeping this fact, we investigated structural, electronic, and optical properties of zincblende GaN doped with selected Zn concentrations (6.25%, 12.50%, and 18.70%), using the first-principle calculations based on density functional theory with GGA + U. We conducted the entire study using the WIEN2K code. In this study, we calculated various significant parametric quantities such as cohesive energies, formation energies, bulk moduli, and lattice constants along with the study of optical and electronic properties by substituting Ga atoms with Zn atoms in 1 × 2 × 2 supercell. The structural stability is confirmed by studying the phonon dispersion curves which suggest that Zn:GaN material is stable against the 6.25% and 18.70% Zn concentrations while for 12.50%, it shows instability. The Hubbard values U = 0, 2, 4, 6 eV were added to GGA and the electronic properties were improved with the U = 6 eV. Optical absorption was blue shifted while the refractive index and dielectric constant were increased with increasing the Zn concentrations. Electronic properties are enhanced due to the prime contribution of cations (Zn) 3d states. The optical and electronic properties are further discussed in detail in the entire study.

Microstructural and optical properties of high-quality Mg–Zn oxide thin films

The microstructural and optical properties of Mg–Zn oxide thin films deposited by aerosol assisted chemical vapor deposition onto fused silica substrates were studied as a function of the Mg concentration in the precursor solution, which was varied from 0 to 100 mol %. The thickness of all the samples was around 150 ± 20 nm. Scanning electron microscopy and grazing incidence x-ray diffraction were used for the analysis of the morphology, composition, and crystalline structure. Outcomes showed a gradual evolution of the microstructural and optical properties of the films as the Mg content increased. The systematic increase of the lattice parameter a, and the decrease of parameter c were observed with the increase of Mg concentration, nevertheless, the unit cell volume remained nearly constant, around 0.0471 ± 0.0007 nm3. Energy dispersive x-ray microanalysis results indicated that Mg /(Zn + Mg) atomic ratio (x) up to 0.59 was found for a single-phase hexagonal MgxZn1-xO film. This value is higher than most of the reported Mg content in wurtzite ZnO. At higher Mg loadings (>70 mol % in solution), the segregation of periclase MgO phases occurred. X-ray photoelectron spectroscopy confirmed the composition of selected Mg doped ZnO films and the substitution of Zn+2 by Mg+2 atoms. The Williamson-Hall analysis of diffracted peaks was employed to determine the micro-strain in the films, it was found ∈ = 0.2 ± 0.1 % with a slight tendency to decrease ∈ as x increases. For single-phase hexagonal MgxZn1-xO films, the computation of the dispersion relations of the optical constants was achieved using direct transmittance and near-normal absolute reflectance. For this objective, TFcalc software was used to fix the Sellmeier dispersion relation parameters by fitting the modeled transmittance and reflectance spectra of the stack film-substrate with corresponding experimental spectra. A detailed analysis of the optical band gap energy and its correlation with the microstructural characteristics of the films was performed, in particular with lattice parameters. The modification of optical band gap energy and lattice parameters with the inclusion of Mg in the wurtzite structure can be explained because the MgO4 unit has a compressed tetrahedral geometry with a much shorter height than those of ZnO4 tetrahedra, and due to the change in electronegativities and ionic radius between Mg and Zn, the bonding character becomes more ionic, and the increased localization of Zn 3d and O 2p orbitals. The optical band gap energy was tuned by changing the Mg content, from about 3.3 eV of undoped ZnO up to 4.3 eV of hexagonal MgxZn1−xO (x ~ 0.59). Moss relation was used to analyze the relationship of optical band gap energy and refractive index.

Electron energy loss spectroscopy and first-principles study of GaN via Zn doping

The electronic structure of GaN and GaN:Zn was investigated by electron energy loss spectroscopy and first-principles calculations. In the low-loss spectrum, the interband transitions are assigned to the observed energy loss peaks. After Zn doping, impurity levels are introduced to the density of states and hybrid orbitals of N 2p and Zn 3d are formed around the Fermi level. In the nitrogen K-edge, an additional peak was observed due to the formation of donor defect states. A core-hole effect is believed to be significant for simulation of the N K-edge for both GaN and GaN:Zn.

Optimizing electron structure of Zn-doped AgFeO2 with abundant oxygen vacancies to boost photocatalytic activity for Cr(VI) reduction and organic pollutants decomposition: DFT insights and experimental

The density functional theory (DFT) not only is indispensable to calculate the electronic structure and chemical property of photocatalysts, but also provides guidance to the understanding of the mechanisms involved in photocatalysis. Herein, a novel Zn doped AgFeO2 was successfully constructed for enhancement of Cr(VI) reduction and azophloxine decomposition under visible light irradiation. The DFT calculation was employed to set up a Zn doped AgFeO2 model to simulate its split Zn 3d levels shift to lower energy to optimize the band structure. With Zn doped, the AgFeO2 exhibit enhanced reducing capacity. As expected, compared to unmodified AgFeO2, Zn doped AgFeO2 can reduce and remove more than 90% of Cr(VI). Based on theoretical analysis and systematic experiments, the enhanced photocatalytic of Zn doped AgFeO2 were arisen from superoxide radical (O2−) generation and photocarrier transfer via oxygen vacancies (OVs) enrichment, and the OVs would provide coordinatively unsaturated sites for Cr(VI) adsorption. We expect this work can provide new insights into the photocatalytic utilization of AgFeO2.

Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

Abstract The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for O 2p and UZn;d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For BexZn1−xO alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for BexZn1−xO alloys with the incident photon energy ranging from 0 eV to 30 eV.

Curvature‐induced Zn 3d Electron Return on Zn−N4 Single‐atom Carbon Nanofibers for Boosting Electroreduction of CO2

AbstractThe electrochemical CO2 reduction to desired chemical feedstocks is of importance, yet it is still challenging to obtain high production selectivity with low overpotential at a current density surpassing the industry benchmark of 100 mA cm−2. Herein, we constructed a low‐cost Zn single‐atom anchored on curved N‐doped carbon nanofibers (Zn SAs/N−C) by a facile noncovalent self‐assembly approach. At a low overpotential of only 330 mV, the Zn SAs/N−C exhibited simultaneously both a high current density up to 121.5 mA cm−2 and a CO FE of 94.7 %, superior to the previous reports. Experiments and DFT calculations revealed that the Zn atoms in Zn−N4 acted as the active sites, while adjacent pyridine‐N coupled with Zn−N4 could synergistically decrease the free energy barrier for intermediate *COOH formation. Importantly, the curvature of catalyst induced Zn 3d electrons that were bound to the Zn−N bonds to return to Zn atom, thereby leading to an increase in electron density of Zn and accelerating CO2 electroreduction to CO.

Highly Reversible Plating/Stripping of Porous Zinc Anodes for Multivalent Zinc Batteries

Zinc continues to garner immense interest due to its versatility as an anode material in several configurations utilizing either alkaline or mild-pH electrolytes. Current research on using mild-pH electrolytes has improved the rechargeability aspect of Zn-based batteries since Zn2+ is solely utilized for plating/stripping of Zn. Several studies have incorporated Zn metal foils, yet, dramatic improvements can be achieved by expressing Zn as a porous structure. Herein, we use a quasi-pulsed electrodeposition process to prepare a conformal Zn coating onto 3D porous copper foam. By tuning the electrodeposition parameters, we achieved an optimal Zn coating that undergoes reversible plating/stripping when tested in symmetric Zn cells, which supported a low overpotential of ∼60 mV for up to 100 cycles. We further investigated changes in the surface morphology by studying the Zn surface of both foil and 3D structure using scanning electron microscopy and X-ray micro-computed tomography. Both techniques showed that the Zn foil undergoes dramatic alterations at the surface, which results in inhomogeneous deposition of Zn, whereas the 3D form exhibited minimal changes. Lastly, we paired both Zn foil and 3D Zn with vanadium oxide and demonstrated that the porous structure supports high rate capability and high specific capacity.

Development of UHV pulsed laser deposition set-up for in-situ photoelectron spectroscopic study at ARPES beamline, Indus-1 synchrotron radiation source, India

We have developed an Ultra-High Vacuum (UHV) compatible Pulsed Laser Deposition (PLD) set-up at Angle Resolved Photo Electron Spectroscopy (ARPES) beamline (BL-3) at Indus-1 synchrotron radiation source, Raja Ramanna Centre for Advanced Technology, Indore, India. The set-up is successfully tested and integrated at beamline for in-situ photoelectron spectroscopic (PES) studies of thin films. In present PLD set-up, quick in-situ transfer of deposited thin films to analysis chamber enables the surface sensitive PES measurements on atomically cleaned surfaces without the requirement of any sputtering. This set-up has the capability of thin film depositions using six number of one-inch targets with precise control of various deposition parameters at a base pressure of ∼1x10−9 mbar. To explore the capability of the system, a set of thin films of HfO2, 5 % Ga2O3 doped ZnO (GZO) and GZO/HfO2 are deposited and the band offset of GZO/HfO2 heterostructure is investigated by in-situ PES measurements using synchrotron radiation. The film surface is found to be contamination free, which demonstrates the capability of the set-up for in-situ PES studies. The Hf 4f and Zn 3d core level peaks along with valence band maxima positions are used to determine the valence band offset. The valence band offset is found to be 0.31 ± 0.08 eV, which is the first result reported on this heterostructure system.

Interactions of xanthate molecule with different mineral surfaces: A comparative study of Fe, Pb and Zn sulfide and oxide minerals with coordination chemistry

Why are xanthates widely used in sulfide minerals flotation but seldom used in oxidized ore? Herein, the principle of coordination chemistry is introduced to study the interactions of methyl xanthate with sulfide (pyrite, galena and sphalerite) and oxide minerals (hematite, cerussite and smithsonite) under weak acidic and neutral conditions. The findings show that xanthate can strongly combine with the low-spin Fe atom of the pyrite surface, and the adsorption on the galena and cerussite surfaces is attributed to the strong ionic polarization induced by the center deviations between their Pb and S atoms. However, the adsorption configurations on both the sphalerite and smithsonite surfaces are rather weak due to the highly stable Zn 3d orbital. Further analysis shows that the orbital symmetry of the methyl xanthate molecule matches well with the pyrite, galena and cerussite. Moreover, very strong hybridization occurs in the pyrite, galena and cerussite configurations, but is rarely observed in other configurations. In addition, a remarkable d-p back-bonding is found in the pyrite adsorption configuration.

Structural, electronic, and optical properties of ZnO:ZnSnN2 compounds for optoelectronics and photocatalyst applications

Semiconductors with suitable band gap are highly desirable for the applications in optoelectronic and energy conversion devices. In this work, using the recently developed strongly constrained and appropriately normed (SCAN) density functional calculations in conjunction with hybrid functional, we investigate the structural, electronic, and optical properties of earth abundant element based ZnO:ZnSnN2 compounds formed through alloying. The proposed ZnO:ZnSnN2 compounds in the low energy configurations possess band gaps of 2.28 eV-2.52 eV. The decrease in band gap compared to ZnO is mainly attributed to the p-d repulsion between N 2p+O 2p and Zn 3d electrons that lifts the top of valence band. For the ZnO:ZnSnN2 compounds studied the band edges straddle the water redox potentials and the absorption onsets lie in the visible light range. Our studies are helpful for ZnO:ZnSnN2 compounds' experimental synthesis and future application in optoelectronics and photocatalyst.

Zinc selenide analyzed by XPS

Zinc selenide (ZnSe) was analyzed using x-ray photoelectron spectroscopy (XPS). A small notched rod was fractured in the XPS vacuum system at 6 × 10−4 Pa to create an oxygen-free surface for analysis. Spectral regions for Zn 2p, Zn 3d, Zn LMM, O 1s, C 1s, Se 3d, Se 3p, and Se LMM and valence band regions were acquired. The presence of carbon could not be confirmed due to interferences between C 1s and Se LMM and between C KLL and Zn 3s. It is believed that any carbon present is very low.

Structural and Electronic Properties of Bulk ZnX (X = O, S, Se, Te), ZnF2, and ZnO/ZnF2: A DFT Investigation within PBE, PBE + U, and Hybrid HSE Functionals.

Here, we have studied the crystalline structure of bulk ZnX (X = O, S, Se, Te) and ZnF2 systems as a first step to understand the structures like ZnX and Zn-based systems like ZnO/ZnF2 interfaces, which are of utmost importance for possible technological applications. In addition, an adequate methodological description based on density functional theory (DFT) calculations is necessary. It is well known that plain DFT calculations based on local or semilocal exchange-correlation functionals fail to describe the correct band gap energy for these systems, whereas nonlocal approaches, such as hybrid-based functionals, can compensate the underestimation of band gap. To contribute to the assessment, DFT studies were performed within semilocal Perdew-Burke-Ernzerhof (PBE) and two nonlocal functionals, hybrid Heyd-Scuseria-Ernzerhof (HSE) and PBE + U functionals. Our results confirm that PBE underestimates the energy band gap values, from 33.0 to 42.8% for ZnX compounds compared to the experimental values. Applying the hybrid HSE functional, we obtained a band gap dependency in relation to the range of separation of the nonlocal exact exchange, in general decreasing the band gap error and improving the lattice constant description. In addition, using the PBE + U approach, we have investigated the localization of the Zn d-states and its effect on the band gap in ZnX and ZnF2. We found an increase in the band gap with increasing Hubbard parameter, which introduces on-site Coulomb corrections for the Zn 3d states. In the same context, the relevance to include the Hubbard corrections for the O 2p states (and X p states) is highlighted. Thus, considering PBE + U, the error in ZnO band gap, for example, decreases to 5.1%, in relation to the experimental value. Finally, ZnO-12L/ZnF2-4L superlattices are found to exhibit conventional electronic properties, such as low fundamental band gap, smaller than either of the parent materials. Our first-principles calculations reveal that the unexpected band gap reduction is induced by the conducting layers that tend to penetrate the interface and decrease the band gap, leading to the transport of carriers through the interface to ZnF2, which, even with a high band gap for charge transfer, can be interesting for photovoltaic applications.

Possible bandgap values of graphene-like ZnO in density functional theory corrected by the Hubbard U term and HSE hybrid functional

Predicting the realistic bandgap of a semiconductor is critical to its applications. A relatively new two-dimensional semiconducting structure with few experimental reports is graphene-like ZnO (g-ZnO). Although the bandgaps of various bulk structures of ZnO are well-known experimentally and theoretically, there is not yet any experimental report on the bandgap of g-ZnO. On the other hand, the standard density functional theory (DFT) grossly underestimates the bandgap of metal oxides, especially in the case of the bulk wurtzite ZnO with the predicted bandgap of ∼0.72 eV as compared to the experimental bandgap of ∼3.3 eV. There are two widely used approaches to partly resolve the problem of DFT: (1) the computationally expensive use of hybrid functionals and (2) the computationally inexpensive inclusion of the Hubbard on-site Coulombic term (DFT + U). Here, we studied the dependence of the bandgap on the parameters existing in both approaches. We showed that by increasing the mixing parameter in HSE hybrid functional, one could linearly widen the bandgap of g-ZnO. Next, we showed that by increasing the Hubbard U term applied to Zn 3d orbitals, one could widen the bandgap. However, even high values of the term are not alone able to properly improve the bandgap. On the other hand, we found that by increasing the Hubbard U term applied to O 2p orbitals, one could again widen the bandgap. Lastly, we derived the parametrized dependence of the bandgap calculated in both approaches. In particular, we show that the optimal values of UZn−3d and UO−2p found by others for bulk wurtzite ZnO could be used as a first guess for g-ZnO to correct its bandgap in computational works. However, a better prediction will be achieved based on the future experimental bandgap values of g-ZnO.

Theoretical study of Mn doping effects and O or Zn vacancies on the magnetic properties in wurtzite ZnO

The effects of including the exchange interaction (J) and Hubbard on-site Coulombic interaction (U) on the structural parameters and magnetic moment of Mn-doped ZnO were explored. The calculations were performed with the plane-wave pseudopotential method along with generalized-gradient approximations (GGA). Using the GGA+U + +J method by applying Hubbard corrections Ud to the Zn 3d states and Up to the O 2p states, the lattice constants were calculated for various reported Hubbard parameters. The difference in the lattice constants between the calculated results and experimental measurements is within 1% for pure ZnO and pure MnO. This study considers three cases: (i) substitution of Mn for Zn, (ii) substitution of Mn for Zn combined with Zn vacancy, and (iii) substitution of Mn for Zn with O vacancy. Results are shown that the system is ferromagnetic (FM) when zinc vacancies are present. For three cases with oxygen vacancies, only one of them is FM. It was also found that the Hubbard U and exchange interaction J improved the calculated results, allowing it to exhibit good agreement properties for Mn-doped ZnO with the experimental data.