Interband electronic transitions and optical phonon modes in size-dependent multiferroic BiFeO3 nanoparticles.

Bismuth ferrite (BiFeO3) multiferroic nanoparticles are synthesized using a low-temperature sol-gel auto-combustion technique. The phase purity is confirmed from X-ray diffraction (XRD) measurements and microstructural, electronic, and optical studies are correlated with the particle size of the bismuth ferrite nanostructured material. We demonstrated bandgap tunability from 2.22 to 1.93 eV with an average crystallite size from 42 to 24.42 nm following the inverse quantum confinement effect dominated by the lattice strain. The degenerate d-d electronic transitions 6A1g → 4T1g and 6A1g → 4T2g from iron dominate in these nanoparticles. The decrease in the energy band gap and the corresponding red shift in the d-d charge transfer transition energies with reduced average crystallite size are attributed to the increased lattice strain and reduced unit cell volume.

Impact of Top Electrodes (Cu, Ag, and Al) on Resistive Switching behaviour of Cu-rich Cu2 ZnSnS4 (CZTS) Ideal Kesterite.

Cu2 ZnSnS4 (CZTS) active material-based resistive random-access memory (RRAM) devices are investigated to understand the impact of three different Cu, Ag, and Al top electrodes. The dual resistance switching (RS) behaviour of spin coated CZTS on ITO/Glass is investigated up to 102 cycles. The stability of all the devices (Cu/CZTS/ITO, Ag/CZTS/ITO, and Al/CZTS/ITO) is investigated up to 103  sec in low- (LRS) and high- (HRS) resistance states at 0.2 V read voltage. The endurance up to 102 cycles with 30 msec switching width shows stable write and erase current. Weibull cumulative distribution plots suggest that Ag top electrode is relatively more stable for set and reset state with 33.61 and 25.02 shape factors, respectively. The charge carrier transportation is explained by double logarithmic plots, Schottky emission plots, and band diagrams, substantiating that at lower applied electric field intrinsic copper ions dominate in Cu/CZTS/ITO, whereas, at higher electric filed, top electrodes (Cu and Ag) dominate over intrinsic copper ions. Intrinsic Cu+ in CZTS plays a decisive role in resistive switching with Al electrode. Further, the impedance spectroscopy measurements suggest that Cu+ and Ag+ diffusion is the main source for the resistive switching with Cu and Ag electrodes.

Low power highly flexible BiFeO3-based resistive random access memory (RRAM) with the coexistence of negative differential resistance (NDR).

We demonstrated the resistive random access memory characteristics for Cu (top contact)/BFO/PMMA (active layer)/ITO (bottom electrode)/PET sheet as a flexible substrate device configuration. The device showed non-volatile bipolar resistive switching characteristics with good repeatability and the coexistence of NDR for 100 cycles or more with 0.28/3.43 mW power consumption for 1st/100th cycles. The device retains its read state for 104 s or more and switches from LRS to HRS or vice versa for 103 cycles with a pulse width of 100 ms for a write-read-erase-read pulse without affecting the memory characteristics. The Weibull distribution suggests that a set state is more stable than the reset state with shape factor ß = 25.20. The device follows Ohmic behavior for the lower applied external field and Child square and Schottky emission for the higher external fields. The Joule heating, Sorets, and Fick's forces are responsible for the formation and rupturing of ionic filament. The coexistence of resistive switching and flexible strength of the device sustains the bending curvature of infinity, 0.2 cm, 1 cm, 1.7 cm, and 2.2 cm. The memory characteristics are retained under tensile conditions for 100 cycles or more. More interestingly, the power consumption for sustaining the NDR region with bending (19 µW) is much lower than without bending (0.19 mW). Thus, this study provides the possibility of integrating BFO with flexible substrates suitable for hybrid organic/inorganic memory structures.

Rare-Earth Doped Iron Oxide Nanostructures for Cancer Theranostics: Magnetic Hyperthermia and Magnetic Resonance Imaging.

Superparamagnetic iron oxide nanoparticles (SPIONs) have been extensively investigated during the last couple of decades because of their potential applications across various disciplines ranging from spintronics to nanotheranostics. However, pure iron oxide nanoparticles cannot meet the requirement for practical applications. Doping is considered as one of the most prominent and simplest techniques to achieve optimized multifunctional properties in nanomaterials. Doped iron oxides, particularly, rare-earth (RE) doped nanostructures have shown much-improved performance for a wide range of biomedical applications, including magnetic hyperthermia and magnetic resonance imaging (MRI), compared to pure iron oxide. Extensive investigations have revealed that bigger-sized RE ions possessing high magnetic moment and strong spin-orbit coupling can serve as promising dopants to significantly regulate the properties of iron oxides for advanced biomedical applications. This review provides a detailed investigation on the role of RE ions as primary dopants for engineering the structural and magnetic properties of Fe3 O4 nanoparticles to carefully introspect and correlate their impact on cancer theranostics with a special focus on magnetic hyperthermia and MRI. In addition, prospects for achieving high-performance magnetic hyperthermia and MRI are thoroughly discussed. Finally, suggestions on future work in these two areas are also proposed.

Strain tailored thermodynamic stability, electronic transitions, and optoelectronic properties of III (In, Ga and Al)-nitride monolayers.

The thermodynamic stability of III-nitride monolayers is calculated using the phonon band structure. Electronic properties are computed using the generalized gradient approximation-Perdew-Burke-Ernzerhof exchange-correlation potentials, which show the semiconducting behavior with bandgap 0.59 eV, 2.034 eV, and 2.906 eV for InN, GaN, and AlN monolayers, respectively. The biaxial tensile and compressive strains are used as external stimuli to understand their impact on the optoelectronic properties of these monolayers. The thermodynamic stability of strained monolayers is investigated to explore the maximum possible strains, i.e. flexibility limit, these monolayers can sustain. These monolayers are more sensitive to compressive strains, showing thermodynamic instability even at 1% compressive strain for all the considered monolayers. Further, the III-nitride monolayers are more robust with the tensile strain. InN, GaN, and AlN monolayers can sustain up to 4%, 16%, and 18% tensile strain, respectively. More interestingly, the electronic transitions, such as direct to indirect and semiconducting to metallic, are noticed with strain in the considered monolayers. The optical properties also exhibit strong strain dependency at the different transition points.

Ultrahigh sensitivity with excellent recovery time for NH3 and NO2 in pristine and defect mediated Janus WSSe monolayers.

We demonstrated ultrahigh sensitivity with excellent recovery time for H2S, NH3, NO2, and NO molecules on the sulfur and selenium surfaces of Janus WSSe monolayers using density functional theory. The selenium surface of the WSSe monolayer showed strong adsorption in comparison to the sulfur surface. The respective adsorption energies for H2S, NH3, NO2 and NO molecules are -0.193 eV, -0.220 eV, -0.276 eV, and -0.189 eV. These values are higher than the experimentally reported values for ultrahigh sensitivity gas sensors based on MoS2, MoSe2, WS2, and WSe2 monolayers. The computed adsorption energy and recovery time suggest that the desorption of gas molecules can be achieved easily in the WSSe monolayer. Further, the probable vacancy defects SV, SeV, and (S/Se)V and antisite defects SSe, and SeS are considered to understand their impact on the adsorption properties with respect to the pristine WSSe monolayer. We observed that the defect-including WSSe monolayers showed enhanced adsorption energy with fast recovery, which makes the Janus WSSe monolayer an excellent material for nanoscale gas sensors with ultrahigh sensitivity and excellent recovery time.

2D-Bio-FETs for sensitive detection of cardiovascular diseases.

The biosensing industry has seen exponential growth in the past decade. Impact of biosensors in the current scenario cannot be overlooked. Cardiovascular diseases (CvDs) have been recognized as one of the major causes for millions of deaths globally. This mortality can be minimized by early and accurate detection/diagnosis of CvDs with the help of biosensing devices. This also presents a global market opportunity for the development of biosensors for CvDs. A vast variety of biosensing methods and devices have been developed for this problem. Most of commercially available platforms for CvD detection rely on optical (fluorometric and colorimetric analysis) techniques using serum biomarkers since optical testing is the gold standard in medical diagnosis. Field effect transistors-based biosensors, termed as Bio-FETs, are the upcoming devices for blood or serum analyte detection due to excellent sensitivity, low operational voltage, handheld device structure and simple chip-based operation. Further, the discovery of two dimensional (2D) materials and their integration with conventional FETs has improved the overvoltage problem, sensitivity and strict operating conditions as compared to conventional FETs. Graphene-FETs based biosensing devices have been proven as promising candidates due to their attractive properties. Despite the severe threat of CvDs which has further increased in post-covid era, the Bio-FET sensor studies in literature are still rare. In this review, we aim to provide a comprehensive view of all the multidisciplinary concepts related to 2D-BioFETs for CvDs. A critical review of the different platforms has been covered with detailed discussions of related studies to provide a clear concept and present status of 2D-BioFETs based CvD biosensors.

Aluminum-air batteries: current advances and promises with future directions.

Owing to their attractive energy density of about 8.1 kW h kg-1 and specific capacity of about 2.9 A h g-1, aluminum-air (Al-air) batteries have become the focus of research. Al-air batteries offer significant advantages in terms of high energy and power density, which can be applied in electric vehicles; however, there are limitations in their design and aluminum corrosion is a main bottleneck. Herein, we aim to provide a detailed overview of Al-air batteries and their reaction mechanism and electrochemical characteristics. This review emphasizes each component/sub-component including the anode, electrolyte, and air cathode together with strategies to modify the electrolyte, air-cathode, and even anode for enhanced performance. The latest advancements focusing on the specific design of Al-air batteries and their rechargeability characteristics are discussed. Finally, the constraints and prospects of their use in mobility applications are also covered in depth. Thus, the present review may pave the way for researchers and developers working in energy storage solutions to look beyond lithium/sodium ion-based storage solutions.

ZnO-6LiF/polystyrene composite scintillator for thermal neutron radiation detection.

We report the preparation of the ZnO-6LiF composite with a polystyrene (PS) polymer as a host using the solution mixing process. 6LiF acts as a converter material that absorbs a thermal neutron and produces alpha particles, which excites ZnO micro-particles, resulting in UV-vis photons' emission. The free-standing ZnO-6LiF/PS composite film is coupled to a photomultiplier tube (PMT). 241Am-Be (1Ci) is used as the neutron radiation source for measuring the response. We compared the response of the composite scintillator consisting of (i) natural LiF and (ii) 95% 6Li enriched LiF (6LiF). The increased pulse heights are recorded for 95% 6Li enriched, i.e., 6LiF converter. It confirms the generation of alpha particles after the absorption of a neutron in 6LiF. Furthermore, ZnO and 6LiF are considered in different weight proportions, 2:1, 1:1, and 1:2, keeping the total loading 50% (w/w) of polystyrene. The ZnO:6LiF (1:1)/PS composite showed higher scintillation pulse heights than the other two composites. Repetitive measurements are performed for the ZnO-6LiF(1:1)/PS composite, showing ±5% variation in respective responses. We also investigated the impact of different counting times and source-to-detector responses for the ZnO-6LiF(1:1)/PS composite. The response increases linearly with neutron dose, exhibiting a sensitivity of ∼203 counts/µSv. Neutron measurement counts at different source-to-detector distances have a similar trend as that of neutron dose measured by using a neutron dosimeter. Thus, this work demonstrated the potential of the ZnO-6LiF/PS composite, coupled to PMT for detecting thermal neutron radiation.

Strain-engineered thermophysical properties ranging from band-insulating to topological insulating phases in ß-antimonene.

The use of strain in semiconductors allows extensive modification of their properties. Due to their robust mechanical strength and flexibility, atomically thin 2D materials are very well suited for strain engineering to extract exotic electronic and thermophysical properties. We investigated the structural, electronic, thermal, and vibrational characteristics along with the phonon and carrier dynamics of ß-Sb elemental monolayers for achieving the band-insulating phase at no strain and topological insulating phase at ∼15% biaxial strain. A reduction in stiffness was noticed due to the weakening of the π and σ bonds with strain, leading to anharmonicity in the system. This was further reflected by the drop in lattice thermal conductivity (κl) from 4.5 to 3.1 W m-1 K-1 at 15% strain, i.e., in the topological phase. The appearance of helical edge states at 15% strain and meeting the Z2 invariant criterion confirm the non-trivial topological state. The significant contribution of the out-of-plane A1g vibrational mode was noticed in the topological phase compared with the band-insulating phase. Further, the observed larger reduction in hole lifetime could be attributed to strong scattering near the valence band edge. Importantly, the dominance of the out-of-plane optical modes contributes significantly along the band edges to the topological phase, which is primarily due to the reduced buckling height under strain. Thus, this work emphasizes the microscopic origin of the onset of the topological phase in strained ß-Sb monolayers and provides strain-engineered structure-property correlations for better insights.

Efficient deactivation of aerosolized pathogens using a dielectric barrier discharge based cold-plasma detergent in environment device for good indoor air quality.

Air pollution is one of the top 5 risks causing chronic diseases according to WHO and airborne transmitted pathogens infection is a huge challenge in the current era. Long living pathogens and small size aerosols are not effectively dealt with by the available indoor air purifiers. In this work, a dielectric barrier discharge (DBD) based portable cold-plasma detergent in environment device is reported and its disinfection efficiency has been analyzed in the indoor environment of sizes up to 3 × 2.4 × 2.4 m3. The deactivation efficiency of total microbial counts (TMCs) and total fungal counts (TFCs) is found to be more than 99% in 90 min of continuous operation of the device at the optimized parameters. The complete inactivation of MS2 phage and Escherichia coli bacteria with more than 5 log reduction (99.999%) has also been achieved in 30 min and 90 min of operation of the device in an enclosed environment. The device is able to produce negative ions predominantly dominated by natural plasma detergent along with positive ions in the environment similar to mother nature. The device comprises a coaxial DBD geometry plasma source with a specially designed wire mesh electrode of mild steel with a thickness of 1 mm. The need for feed gas, pellets and/or differential pressure has been eliminated from the DBD discharge source for efficient air purification. The existence of negative ions for more than 25 s on average is the key advantage, which can also deactivate long living pathogens and small size aerosols.

Recent advances in zinc ferrite (ZnFe2O4) based nanostructures for magnetic hyperthermia applications.

Spinel ferrite-based magnetic nanomaterials have been investigated for numerous biomedical applications, including targeted drug delivery, magnetic hyperthermia therapy (MHT), magnetic resonance imaging (MRI), and biosensors, among others. Recent studies have found that zinc ferrite-based nanomaterials are favorable candidates for cancer theranostics, particularly for magnetic hyperthermia applications. Zinc ferrite exhibits excellent biocompatibility, minimal toxicity, and more importantly, exciting magnetic properties. In addition, these materials demonstrate a Curie temperature much lower than other transition metal ferrites. By regulating synthesis protocols and/or introducing suitable dopants, the Curie temperature of zinc ferrite-based nanosystems can be tailored to the MHT therapeutic window, i.e., 43-46 °C, a range which is highly beneficial for clinical hyperthermia applications. Furthermore, zinc ferrite-based nanostructures have been extensively used in successful pre-clinical trials on mice models focusing on the synergistic killing of cancer cells involving magnetic hyperthermia and chemotherapy. This review provides a systematic and comprehensive understanding of the recent developments of zinc ferrite-based nanomaterials, including doped particles, shape-modified structures, and composites for magnetic hyperthermia applications. In addition, future research prospects involving pure ZnFe2O4 and its derivative nanostructures have also been proposed.

Analysis of a UV photocatalytic oxidation-based disinfection system for hydroxyl radicals, negative air ions generation and their impact on inactivation of pathogenic micro-organisms.

This work presents a large-scale surface disinfection system, which has a unique lantern arrangement of ultraviolet-C (UV-C) light (254 nm) in conjunction with nanotechnology in a protective biosafety environment. Shadow regions are best dealt in this system by the generation of hydroxyl radicals (•OH) and negative air ions at sites where UV light cannot penetrate. More than 35 000 negative air ions/cm3 along with •OH were produced continuously in the disinfection chamber through the advanced photocatalytic oxidation process [UV-C + titanium dioxide (TiO2)]. The arrangement has been made to provide an optimized UV irradiation (∼2 mW/cm2) throughout the disinfection system. In order to distinguish between effects arising from (i) the action of UV dose alone and (ii) the action of UV dose along with •OH and negative air ions, E. coli and P. aeruginosa were chosen for bacterial testing and two interventions were made. The first intervention involved placing only UV lamps in the disinfection chamber to see the effect of only UV dose on bacterial inactivation efficiency. The second intervention involved placing the TiO2 nanoparticle coated aluminum plates along with UV lamps; this allows for the generation of negative air ions and •OH inside the disinfection chamber and enhanced bacterial inactivation efficiency. More than 95% bacterial inactivation efficiency has been reported in the case of UV-C + TiO2 compared to only 77% in UV only at the same time interval (90 s).

Low-Temperature Highly Robust Hydrogen Sensor Using Pristine ZnO Nanorods with Enhanced Response and Selectivity.

We report the hydrogen-sensing response on low-cost-solution-derived ZnO nanorods (NRs) on a glass substrate, integrated with aluminum as interdigitated electrodes (IDEs). The hydrothermally grown ZnO NRs on ZnO seed-layer-glass substrates are vertically aligned and highly textured along the c-axis (002 plane) with texture coefficient ∼2.3. An optimal hydrogen-sensing response of about 21.46% is observed for 150 ppm at 150 °C, which is higher than the responses at 100 and 50 °C, which are ∼12.98 and ∼10.36%, respectively. This can be attributed to the large surface area of ∼14.51 m2/g and pore volume of ∼0.013 cm3/g, associated with NRs and related defects, especially oxygen vacancies in pristine ZnO nanorods. The selective nature is investigated with different oxidizing and reducing gases like NO2, CO, H2S, and NH3, showing relatively much lower ∼4.28, 3.42, 6.43, and 3.51% responses, respectively, at 50 °C for 50 ppm gas concentration. The impedance measurements also substantiate the same as the observed surface resistance is initially more than bulk, which reduces after introducing the hydrogen gas during sensing measurements. The humidity does not show any significant change in the hydrogen response, which is ∼20.5 ± 1.5% for a large humidity range (from 10 to 65%). More interestingly, the devices are robust against sensing response, showing no significant change after 10 months or even more.

Ruddlesden-Popper 2D perovskites of type (C6H9C2H4NH3)2(CH3NH3)n-1PbnI3n+1 (n = 1-4) for optoelectronic applications.

Ruddlesden-Popper (RP) phase metal halide organo perovskites are being extensively studied due to their quasi-two dimensional (2D) nature which makes them an excellent material for several optoelectronic device applications such as solar cells, photo-detectors, light emitting diodes (LEDs), lasers etc. While most of reports show use of linear carbon chain based organic moiety, such as n-Butylamine, as organic spacer in RP perovskite crystal structure, here we report a new series of quasi 2D perovskites with a ring type cyclic carbon group as organic spacer forming RP perovskite of type (CH)2(MA)n-1PbnI3n+1; CH = 2-(1-Cyclohexenyl)ethylamine; MA = Methylamine). This work highlights the synthesis, structural, thermal, optical and optoelectronic characterizations for the new RP perovskite series n = 1-4. The demonstrated RP perovskite of type for n = 1-4 have shown formation of highly crystalline thin films with alternate stacking of organic and inorganic layers, where the order of PbI6 octahedron layering are controlled by n-value, and shown uniform direct bandgap tunable from 2.51 eV (n = 1) to 1.92 eV (n = 4). The PL lifetime measurements supported the fact that lifetime of charge carriers increase with n-value of RP perovskites [154 ps (n = 1) to 336 ps (n = 4)]. Thermogravimetric analysis (TGA) showed highly stable nature of reported RP perovskites with linear increase in phase transition temperatures from 257 °C (n = 1) to 270 °C (n = 4). Scanning electron microscopy (SEM) and energy dispersive X-ray analysis (EDAX) are used to investigate the surface morphology and elemental compositions of thin films. In addition, the photodetectors fabricated for the series using (CH)2(MA)n-1PbnI3n+1 RP perovskite as active absorbing layer and without any charge transport layers, shown sharp photocurrent response from 17 nA/cm2 for n = 1 to 70 nA/cm2 for n = 4, under zero bias and low power illumination conditions (470 nm LED, 1.5 mW/cm2). Furthermore, for lowest bandgap RP perovskite n = 4, (CH)2MA3Pb4I13 the photodetector showed maximum photocurrent density of ~ 508 nA/cm2 at 3 V under similar illumination condition, thus giving fairly large responsivity (46.65 mA/W). Our investigations show that 2-(1-Cyclohexenyl)ethylamine based RP perovskites can be potential solution processed semiconducting materials for optoelectronic applications such as photo-detectors, solar cells, LEDs, photobatteries etc.

Photocatalytic oxidation conveyor "PCOC" system for large scale surface disinfection.

In this paper, we present a surface decontamination system that substitutes traditional chemicals and scrubbing agents, which will be useful for the general public during a pandemic. The technique is based on a hybrid process in which UV-C light and its photons interact with metal oxide nano-catalysts to generate hydroxyl radicals, which can enhance the deactivation process, and the system can work even in the shadow regions via a dry process. The optimum number of UV light sources in combination with TiO2 nanoparticles catalysts on aluminum plates have been used synergistically in the system. The UV dose in the disinfection chamber has been optimized, which is between 60 and 500 mJ/cm2 throughout the disinfection chamber. The concentration of hydroxyl radicals is reported more than 25 000 ions/cm3 within the disinfection chamber. These ions are circulated throughout the disinfection volume. The disinfection efficiency has been tested on bacteria and spores, and the obtained results are correlated. Around 8 log reductions in the counts of the test bacteria of Escherichia coli and Klebsiella pneumoniae have been achieved in just 2 min of exposure in the continuous operation of the system. Tests have also been performed on Geobacillus stearothermophilus spores, and the method described here is the result of multiple tests, a review of the scientific literature, and the incorporation of current laboratory practice. The deactivation tested in the system is larger than that of known bacteria and viruses in terms of UV-doses, signifying its utility during the pandemic.

Author Correction: Efficient Alpha Radiation Detector using Low Temperature Hydrothermally Grown ZnO:Ga Nanorod Scintillator.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations.

Ideal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30-700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10-5 K-1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

Efficient Alpha Radiation Detector using Low Temperature Hydrothermally Grown ZnO:Ga Nanorod Scintillator.

We report efficient detection of alpha radiation on highly textured and vertically aligned along (002) Gallium-doped Zinc Oxide (ZnO:Ga) nanorods on a glass substrate with an average diameter ~150 ± 10 nm. Photoluminescence measurement showed near band emission 393 nm, in agreement with the bandgap value ~3.22 eV, measured by UV-Vis spectroscopy. The developed ZnO:Ga nanorod scintillator is coupled with a commercially available photomultiplier tube and 1K Multichannel Analyser to fabricate an alpha radiation detector. The performance of the alpha radiation detector is evaluated using various activities alpha radiation sources. A large pulse height spectrum is recorded by the detector for different alpha sources against the background spectrum. The calculated detection efficiency and Minimum Detectable Activity (MDA) showed that the detector is highly sensitive to alpha radiation. The repeatability and reproducibility of the performance are studied by evaluating the response of a single scintillator for numerous exposures and by studying inter-batch response variations, respectively. The response is repeatable within ±1% whereas reproducibility varies from ±20% for extremely low activity alpha sources to ±5% for high activity alpha sources. The performance of ZnO:Ga nanorod scintillator grown on glass substrate demonstrates that it can be a promising material system for the detection of alpha radiation.

Complex magnetic structure and magnetocapacitance response in a non-oxide NiF2 system.

We report here on the complex magnetic structure and magnetocapacitance in NiF2, a non-oxide multifunctional system. It undergoes an anti-ferromagnetic transition near 68.5 K, superimposed with canted Ni spin driven weak ferromagnetic ordering, followed by a metastable ferromagnetic phase at or below 10 K. Our density functional calculations account for the complex magnetic structure of NiF2 deduced from the temperature and the field dependent measurements. Near room temperature, NiF2 exhibits a relatively large dielectric response reaching >103 with a low dielectric loss of <0.5 at frequencies >20 Hz. This is attributed to the intrinsic grain contribution in contrast to the grain boundary contribution in most of the known dielectric materials. The response time is 10 µs or more at 280 K. The activation energy for such temperature dependent relaxation is ~500 meV and is the main source for grain contribution. Further, a large negative magneto capacitance >90% is noticed in 1 T magnetic field. We propose that our findings provide a new non-oxide multifunctional NiF2, useful for dielectric applications.