Wide Optical Band Gap Research Articles

Amorphous In–Al–Sn–O Thin Film Transistors and Their Application in Optoelectronic Artificial Synapses

AbstractIn‐Al‐Sn‐O (IATO) is a very promising novel amorphous oxide as the active layer of thin film transistors (TFTs). Herein, IATO TFTs are first fabricated with the effects of annealing on IATO films and TFTs being studied. The IATO films possessed amorphous structure, flat surface morphology, high visible light transmittance, and wide optical bandgap ≈4.20 eV before and after annealing even at 400 °C. The minimal surface roughness and internal defects are obtained for the 300 °C annealed IATO film. Correspondingly, the 300 °C annealed TFTs demonstrated the best overall performance including high saturation mobility (8.55 ± 0.62 cm2 V−1 s−1), low subthreshold swing (0.40 ± 0.07 V dec−1), ideal on/off current ratio (1.25 ± 0.09 × 108), and negligible hysteresis (0.23 ± 0.03 V) values. The 300 °C annealed TFTs are then applied in optoelectronic artificial synapses and exhibit typical synaptic properties, including excitatory postsynaptic current, paired‐pulse facilitation, and short‐term plasticity to long‐term plasticity conversion in response to light stimulation. The international Morse code and repetitive learning‐forgetting behavior of the human brain are also successfully simulated. In particular, an emotion‐memory efficiency model is proposed and the emotion effect on human memory efficiency is successfully imitated via the regulation of gate voltage.

Zinc telluride material properties for solar cell application: Absorber layer

Over recent years, Zinc Telluride (ZnTe) has garnered significant interest from researches. This p-type semiconductors boasts a broad band gap, rendering it valuable in various optoelectronic uses like solar cells, LEDs, and laser displays. Given the growing interest in environmentally friendly energy alternatives, exploring the potential of nano-scale semiconducting materials for solar cells is particularly intriguing. ZnTe stands out due to its direct, wide, and adjustable optical band gap, along with its simple doping process, positioning it as a promising candidate for applications in photochemistry. This study aims to consolidate the research conducted by multiple investigators concerning the optical characteristics and electrical attributes of ZnTe thin films. The primary focus is on understanding how deposition methods and doping impacts these properties. The investigation reveals that the diverse doping techniques employed by different researchers have been extensively examined, demonstrating a positive influence of doping on these properties as well. Following the creation of solar cells based on ZnTe, they have emerged as viable and competitive substitutes for silicon solar cells, thanks to their economical nature and stable performance. As a result, there has been notable focus on advancing ZnTe thin film solar cell technology due to their promising capacity to serve as sustainable energy generators.

Growth of Ta-doped SnO2 on GaN as a UV-transparent conducting electrode and band alignment properties of the heterojunction

GaN-based ultraviolet light emitting diodes (UV LEDs) have attracted considerable attention in recent years and are required in various applications such as healthcare, light illumination, and optical communication. However, the limited UV transparency of the electrodes like indium-doped tin oxide has hindered the external quantum efficiency of current UV LEDs. In this work, we present the growth of UV-transparent Ta-doped SnO2 (TTO) thin films on GaN as a promising UV-transparent electrode for LEDs. TTO thin films with a thickness of 200 nm exhibit optical transmission exceeding 80% at the wavelength of 300 nm, with a low resistivity of 2.5 × 10−4 Ω·cm and a low contact resistance of 1.7 × 10−2 Ω cm2 to n-type GaN. High-resolution x-ray photoemission spectra were employed to reveal insight into the electronic structure of TTO and the interfacial band alignment of TTO/GaN heterojunction. The wide optical bandgap (∼4.6 eV) and high UV transparency of TTO films stem from a significant Burstein–Moss shift due to degenerate doping, giving rise to metal-like characteristics and a small barrier height at the interface of TTO/GaN. These findings imply the origin of low contact resistivity of TTO to n-type GaN and may be applicable to the development of UV-transparent electrodes of optoelectronic devices.

Effects of mechanical alloying methods on structural phase stability, chemical state, optical, electrical and ferroelectric properties in Sc-doped α-Fe2O3 system

The development of metal doped α-Fe2O3 (hematite) based wide band gap semiconductors with high electrical conductivity, high electrical polarization and wide optical band gap is a challenging problem and also useful for application point of view. In this work, a substantial enhancement of electrical conductivity, optical band gap and ferroelectric polarization have been recorded at room temperature for Sc doped α-Fe2O3 system. Two different methods of the mechanical alloying and subsequent heat treatment have been used to synthesize the samples of α-Fe2-xScxO3 oxide (x = 0.2–1.0). The X-ray diffraction patterns have confirmed formation of single-phased Rhombohedral structure for low Sc doping content (x = 0.2), whereas a mixture of Rhombohedral-structured α-Fe2O3 type phase and cubic-structured Sc2O3 type phase has been formed for the higher Sc contents (x = 0.5 and 1.0). The phase fractions varied depending on the amount of Sc content, chemical reaction during mechanical alloying of the elementary oxides and solid-state reaction during the heat treatment. Response of the Sc2O3 type phase in Raman spectra is sensitive depending on the methods of inter-mixing the α-Fe2O3 and Sc2O3 by mechanical alloying. X-ray photoelectron spectroscopy (XPS) confirmed the metal (Fe, Sc) ions in +3 charge state, although the samples for low Sc content x = 0.2 showed a signature of Fe+2 and Sc+4 states. A detailed analysis of the Fe 3s XPS band confirmed a strong 3s-3d spins exchange coupling of strengths 1.18 eV–1.34 eV.

Low‐Cost Tin Oxide Transparent Conductive Films for Silicon Heterojunction Solar Cells

AbstractIndium‐based transparent conductive oxide (TCO) films are widely used in various photoelectric devices including silicon heterojunction (SHJ) solar cells. However, high cost of indium‐based TCO films is not conducive to mass production of the SHJ solar cells. A variety of indium‐free or indium‐less TCOs are explored and utilized presently. Here, SnOx films are deposited by reactive plasma deposition (RPD) with metal tin as the evaporation source. The metal‐reaction deposited SnOx films feature low resistivity (<2 × 10−3 Ω cm), high mobility (35.93 cm2 V−1 S−1), and wide optical bandgap (3.64 eV). A power conversion efficiency (PCE) of 25.33% is achieved on the champion SHJ solar cell using the metal‐reaction deposited SnOx as the back TCO layer, which indicates the application potential of the metal‐reaction‐deposited SnOx as a low‐cost substitute for In‐based TCOs in SHJ solar cells and other photoelectric devices.

Synthesis, structure and characterization of two new silver-iron based phosphates AgFe2(PO4)2F(H2O)2 and Ag3Fe2(PO4)(HPO4)3

Two new silver-iron based phosphates AgFe2(PO4)2F(H2O)2 (1) with monoclinic P21/n and Ag3Fe2(PO4)(HPO4)3 (2) with triclinic P-1 were synthesized by a conventional hydrothermal method, featuring a dimer structure and a twisted honeycomb-like lattice, respectively. XPS and BVS (Bond Valence Sum) calculations indicated only Fe3+ ions in both compounds, while FT-IR spectra proved the presence of [H2O] in 1 and [OH] groups in 2. Solid-state UV–vis–NIR diffuse reflectance spectra suggested their wide optical band gaps of 2.31 eV and 1.94 eV, respectively. Magnetic measurements indicated that both compounds display a long-range antiferromagnetic ordering at low temperature, showing the change of magnetic entropy of 9.59 J mol−1 K−1 in 1 and that of 14.87 J mol−1 K−1 in 2, respectively.

Polymer-like hydrogenated amorphous carbon thin films fabricated by plasma-enhanced chemical vapor deposition of cyclohexane precursor

Hydrogenated amorphous carbon (a-C:H) films were fabricated by plasma-enhanced chemical vapor deposition (PECVD) of a cyclohexane precursor at ambient temperature at varying deposition pressures from 19.73 to 38.00 Pa and varying plasma powers from 20 to 80 W. The deposition rate of the a-C:H films was strongly dependent on the deposition conditions. The films were all optically transparent with extinction coefficient below 0.0042. The refractive index as an indicator of the film's density varied depending on the deposition conditions. Their surfaces were all hydrophobic regardless of the deposition conditions. The a-C:H films had wide optical bandgaps ranging from 3.09 to 3.69 eV. The refractive index and FTIR spectra were consistent with those of polymer-like a-C:H films. As the deposition pressure decreased and plasma power increased, the intensity of a dominant peak of CHx stretching mode in the FTIR spectra decreased. The relative hydrogen content of the a-C:H films was estimated from an FTIR analysis and determined to have an inverse relationship with refractive index. These results indicated that the formation of more energetic plasmas during deposition at lower pressures and higher plasma powers led to the a-C:H films with reduced hydrogen content and increased density. The observed film properties could be advantageous for several applications, particularly as protective, wear-resistant, low-friction, or anti-reflective coatings for optical windows.

Tunable and Non-Invasive Printing of Transmissive Interference Colors with 2D Material Inks.

Interference colors hold significant importance in optics and arts. Current methods for printing interference colors entail complex procedures and large-scale printing systems for the scarcity of inks that exhibit both sensitivity and tunability to external fields. The production of highly transparent inks capable of rendering transmissive colors has presented ongoing challenges. Here, a type of paramagnetic ink based on 2D materials that exhibit polychrome in one magnetic field is invented. By precisely manipulating the doping ratio of magnetic elements within titanate nanosheets, the magneto-optical sensitivity named Cotton-Mouton coefficient is engineerable from 728 to a record high value of 3272 m-1 T-2, with negligible influence on its intrinsic wide optical bandgap. Combined with the sensitive and controllable magneto-responsiveness of the ink, modulate and non-invasively print transmissive interference colors using small permanent magnets are precised. This work paves the way for preparing transmissive interference colors in an energy-saving and damage-free manner, which can expand its use in widespread areas.

Structural Analysis and Adsorption Studies of (PbO, MgO) Metal Oxide Nanocomposites for Efficient Methylene Blue Dye Removal from Water.

In the present work, magnesium oxide (MgO) and lead oxide (PbO) nanoparticles were prepared by the co-precipitation method. Their structural parameters and morphology were investigated using XRD, HRTEM, and FTIR. The formation of the phases was seen to have small average crystallite sizes and an orthorhombic crystal structure for both MgO and PbO nanoparticles. The results of HR-TEM showed irregularly shaped nanoparticles: quasi-spherical or rod-like shapes and spherical-like shapes for MgO and PbO nanoparticles, respectively. The produced nanoparticles' size using X-ray diffraction analysis was found to be 17 nm and 41 nm for MgO and PbO nanoparticles, respectively. On the other hand, it was observed from the calculations that the optical band gap obeys an indirect allowed transition. The calculated values of the band gap were 4.52 and 4.28 eV for MgO and PbO NPs, respectively. The MB was extracted from the wastewater using the prepared composites via absorption. Using a variety of kinetic models, the adsorptions were examined. Out of all the particles, it was discovered that the composites were best. Furthermore, of the models currently under consideration, the pseudo-second-order model best fit the degradation mechanism. The resultant composites could be beneficial for degrading specific organic dyes for water purification, as well as applications needing a wider optical band gap.

Sr2HgGe2OS6: A Hg-Based Oxychalcogenide Infrared Nonlinear Optical Material Exhibiting Favorable Balance between a Large Band Gap and Strong Second Harmonic Generation Response.

Currently, oxychalcogenides with mixed-anion groups that integrate the property advantages of oxides (wide optical band gap) and chalcogenides [strong second harmonic generation (SHG) response] through chemical substitution engineering have attracted widespread interest and are considered to be important candidates for infrared (IR) nonlinear optical (NLO) materials. Herein, the first Hg-based oxychalcogenide Sr2HgGe2OS6 with mixed anion [GeOS3] units has been successfully synthesized through a spontaneous crystallization method, which exhibits a favorable balance between the strong SHG response (0.7 × AgGaS2) and large optical band gap (2.9 eV). In addition, Sr2HgGe2OS6 shows high laser-induced damage threshold (LIDT, 2.1 × AgGaS2) as well as phase-matching (PM) performance. Theoretical calculations indicate that the Sr2HgGe2OS6 encompasses large birefringence of 0.128@2090 nm (3.3 × AgGaS2) and its SHG density mainly comes from [HgS4] tetrahedra and [GeOS3] units. This work not only demonstrates that Sr2HgGe2OS6 is a promising IR NLO material but also provides new ideas for the exploration of Hg-based oxychalcogenide IR NLO materials.

Structural, optical and photoluminescence characteristics of apatite type lanthanide silicates

This article reports the solid state synthesis of apatite type rare earth-transition metal silicates Nd4MnSi3O13 and Sm4MnSi3O13. These oxyapatite type lanthanide silicates were characterized through structural, micro structural, optical and photoluminescence properties. The indexed X-ray diffraction patterns and Raman analysis confirm that both the samples crystallize in single phase hexagonal symmetry with space group P63/m. Transmission electron microscopy images along with electron diffraction pattern indicate the good crystalline nature of both the samples which further support the results obtained from X-ray diffraction study. The optical band gap energies are found to be 4.1 eV and 3.9 eV for Nd4MnSi3O13 and Sm4MnSi3O13 respectively. The wide optical band gap values of these semiconductor silicates make enable them for fundamental and technological applications. The luminescent properties and CIE coordinates showed the green-yellow emission of these synthesized silicates which further indicate that these compounds may have uses in solid state lighting because of the tunable luminescence.

Study on the magnetoelectric effect, ferroelectric and optical investigation of (1−x) BCT + x NZLFO multiferroic composite

AbstractThis study investigates the magnetoelectric coupling effect in dual‐phase multiferroic composites prepared using a solid‐state reaction method. The composites were fabricated with the formula (1−x)Ba₀.₇₇Ca₀.₂₃TiO₃(BCT) + xNi₀.₆Zn₀.₂₅La₀.₁₅Fe₂O₄(NZLFO), where x varied from 0% to 100% in 10% increments. Ca‐doped BaTiO₃ served as the ferroelectric phase, while La‐doped Ni–Zn ferrite acted as the ferromagnetic phase. The effects of varying ferrite content (x) on structural, optical, ferroelectric, electrical, and magnetoelectric properties were comprehensively analyzed. X‐ray diffraction (XRD) with Rietveld refinement revealed a spinel cubic structure for the ferrite phases and a tetragonal structure for the perovskite phases. The study observed a moderate influence of ferrite concentration on the lattice parameters of BCT and an opposing effect on the lattice parameters of NZLFO. Optical measurements indicated higher light absorption in the visible range compared to the UV region and wide optical bandgap. Magnetic properties, characterized by saturation magnetization, exhibited a dependence on temperature, with a Curie temperature (Tc) of 700 K. Electrical resistivity displayed a maximum at x = 50% and remained constant at high frequencies. The study also confirmed the presence of electric polarization induced by a magnetic field, with the highest magnetoelectric coefficient observed at x = 10%. These findings demonstrate the successful fabrication of dual‐phase multiferroic composites with tunable properties through controlled ferrite content. The observed magnetoelectric coupling suggests potential applications in multifunctional devices.

Influence of Cation-Size Effects of Alkaline Earth (Ae) Metals on Dimensionality and Optical Anisotropy Regulation in K4AeP2S8 Thiophosphates.

Cationic substitution demonstrates significant potential for regulating structural dimensionality and physicochemical performance owing to the cation-size effect. Leveraging this characteristic, this study synthesized a new family of K4AeP2S8 (Ae = alkaline earth elements: Mg, Ca, Sr, and Ba) thiophosphates, involving the substitution of Ae2+ cations. The synthesized compounds crystallized in distinct space groups, monoclinic P2/c (Ae = Mg) versus orthorhombic Ibam (Ae = Ca, Sr, and Ba), exhibiting intriguing dimensionality transformations from zero-dimensional (0D) [Mg2P4S16]8- clusters in K4MgP2S8 to 1D ∞[AeP2S8]4- chains in other K4AeP2S8 thiophosphates owing to the varying ionic radii of Ae2+ cations, Ae-S bond lengths, and coordination numbers of AeSn (Mg: n = 6 versus other: n = 8). Experimental investigations revealed that K4AeP2S8 thiophosphates featured wide optical bandgaps (3.37-3.64 eV), and their optical absorptions were predominantly influenced by the S 3p and P 3s orbitals, with negligible contributions from the K and Ae cations. Notably, within the K4AeP2S8 series, birefringence (Δn) increased from K4MgP2S8 (Δn = 0.034) to other K4AeP2S8 (Δn = 0.050-0.079) compounds, suggesting that infinite 1D chains more significantly influence Δn origins than 0D clusters, thus offering a feasible approach for enhancing optical anisotropy and exploring potential new birefringent materials.

High energy storage density in AgNbO3-based lead-free antiferroelectrics using A/B-site co-doping strategy

Lead-free antiferroelectric AgNbO3 ceramics have garnered extensive attention due to their rapid charge/discharge capabilities and environmentally friendly nature, holding immense potential for energy storage applications. However, the practical utilization of AgNbO3 has been hindered by its low energy storage density. This study employed an A/B-site co-doping strategy, which yielded positive effects on the energy performance of AgNbO3 ceramics. By modifying the A/B-sites with equivalent amounts of Bi3+ and Y3+ ions, enhanced maximum polarization, improved breakdown field, and slimmer hysteresis loops were simultaneously achieved, as the combined effects of refined grain size, wider optical bandgap, and randomly distributed antiferroelectric nanodomains, which were verified through the scanning electron microscope, transmission electron microscope, and ultraviolet–visible spectrum. As a consequence, a high energy storage density of 5.40 J/cm3 accompanied by an energy storage efficiency of 56.5% was achieved in the Ag0.97Bi0.01Nb0.994Y0.01O3 ceramic under a relatively low electric field of 190 kV/cm. This study underscores the effectiveness of A/B-site aliovalent co-doping as a viable strategy for developing high-performance ceramic capacitors for energy storage applications.

Weak oxidant fraction in the microwave plasma influencing the evolution of nanocrystalline-diamond–imbedded diamond–like carbon network at low temperatures and its orbital hybridization dependent wide optical band gaps

The diamond-like carbon (DLC) thin films having intrinsic nanocrystalline diamond (NCD) components were synthesized on bare glass substrates at 300 °C, employing a (C2H2/CO2/H2/) gas mixture in MW-PECVD. Relevant influence of the weak oxidant fraction [F = CO2/(CO2 + C2H2)] in the plasma on the specific hybridized constituents (sp3 and sp2) in the C-network, optical transmission characteristics of the film, and its accomplished degree of nanocrystallinity were investigated. A substantial segment of the NCD was achieved in the DLC matrix. An optimized diamond-phase component corresponding to the minimized bond angle disorder in the matrix was accounted from the manifestation of the maxima of IDia/IG and IDia/ID simultaneous to the minimum of ID/IG ratio in Raman response, along with an allied diamond peak appearing near 1332 cm−1. The optimal DLC film at F = 0.23 revealed a wide optical band gap (Eg) of ∼3.60 eV, ∼59% sp3-hybridized C component of the diamond phase, and a significant sp3/sp2 ratio of ∼2.1. The film microstructure seemed homogeneous with uniformly distributed NCDs of average diameter ∼7.5 nm and dominant 〈111〉 crystallographic orientation. The sp3/sp2 fraction in the film matrix has been correlated directly to the IDia/IG and IDia/ID, and inversely to ID/IG ratios of the Raman data. Atomic-O, including atomic-H, remains instrumental in chemical reactions, facilitating the etching of graphitic and a-C phases while preserving the superior sp3-hybridized NCD component growing uninterruptedly in the DLC network that subsists shielded from the high-energy ion impact within secondary plasma under the shadow mask.

Modeling of gas sensor based on zinc oxide thin films by feedback loop using operational amplifier

Nanostructured Zincoxide thin-film is widely used as a sensing material because of its tunable surface microstructure and wide optical bandgap but synthesizing a film with desired value of resistance and reproducibility of film is challenging, particularly by chemical method. In this work, we showed how a ZnO film of arbitrary resistance can be used as a sensor without application of heat using operational amplifier. Zinc oxide thin film was synthesized by using the Sol-gel method (Spin coating) and was characterized by XRD and SEM which revealed wurtzite polycrystalline nature of Zinc oxide film with average grain size 17–25 nm. In this report, we designed a noble electronic circuit capable of detecting analyte gas molecule even if very small change in film resistance occurs due to the influence of gas molecule. In recently available sensors, the quality of the film degrades over time due to repeated heating and cooling, resulting in a reduced lifetime for the sensor. To address this issue and achieve higher sensitivity, as well as to fabricate an affordable, portable, precise, energy-efficient and durable device, this electronic model offers advantages over classical temperature-dependent sensors.

Nanomechanical behavior, adhesion and wear resistance of tin oxide coatings for biomedical applications

AbstractThis study investigates the properties of tin oxide coatings employed in biomedical applications. The films were deposited on a clean glass substrate, preheated at 450 °C, applying the spray pyrolysis technique as the latter produces crystallized thin films without the need for further heat treatment. X‐ray diffraction analysis showed that tin oxide films had a tetragonal structure characterized by a preferential orientation (111). The measurements of reflectance and transmittance revealed a wide optical band gap of 4.0 eV. Nanoindentation tests showed that the tin oxide coating, with a hardness of 5.9 GPa and a Young's modulus of 78 GPa, exhibited elastic‐plastic behavior. In addition, tribological tests indicated that tin oxide coating had a very low coefficient of friction (μ=0.06), high wear resistance (wear rate 2.10−5 mm3 N−1 m−1) and good adhesion to the substrate (critical adhesion load of 5.55 N). It was also noticed that tin oxide thin films had antibacterial activity due to their nanocrystalline impurities. These properties make tin oxide perfectly acceptable for biomedical applications.

Fabrication of highly conductive phosphorous-doped nc-SiCx:H thin film on PET

Plasma enhanced chemical vapor deposition (PECVD) method has been utilized to fabricate phosphorous-doped hydrogenated nanocrystalline silicon carbide (P-doped nc-SiCx:H) thin films on polyethylene terephthalate (PET) substrate. With the aim at obtaining highly conductive thin films, H2/Ar mixed dilution has been applied for creating plasma during deposition, and the variation of structural, electrical and optical properties with H2/Ar flow ratio RH have been systemically investigated through a series of characterizations. Results show that the highly crystallized P-doped nc-SiCx:H thin film can be prepared while the properties are controllable through adjusting RH. In the case of RH = 0.75, the maximum dark conductivity (6.42 S cm−1) and a wide optical bandgap (1.93 eV) are attained. Finally, detail discussion has been made to illustrate the growth mechanism of the flexible P-doped nc-SiCx:H thin films.

Performance Analysis of Zinc Cobaltite (ZnCO2O4) As A Hole Transport Layer (HTL) For Perovskite Solar Cell Using OghmaNano Software and Taguchi Method Optimization.

Perovskite solar cells (PSCs) are cost-effective and efficient photovoltaic cells that show great potential as an alternative to silicon solar cells. They possess desirable properties such as high mobility, direct bandgap, long carrier lifetime, and strong light absorption. However, the traditional materials used for the holes transport layer (HTL) in PSCs, such as PEDOT:PSS, SPIRO-OMETAD, and copper(I) iodide, have durability issues and lower carrier mobility. To overcome these challenges, Zinc Cobaltite (ZnCO2O4) with its advantages of hole transport, wide optical bandgap, and solution processability was investigated as a potential alternative HTL material. Through simulations using OghmaNano software and the Taguchi method, the device structure FTO/TiO2/CsPbI3/ZnCO2O4/Au was analyzed, and the performance was optimized by varying the thickness of the ZnCO2O4 layer. The simulation results showed a power conversion efficiency (PCE) of 32.23% with a ZnCO2O4 thickness of 300nm. ANOVA analysis revealed that the ZnCO2O4 thickness as the HTL had the most significant influence on PCE, followed by environmental temperature and the bandgap of ZnCO2O4. In particular, the ZnCO2O4 thickness had a substantial 70% impact on PCE, indicating that adjusting the thickness of ZnCO2O4 could lead to corresponding improvements in PCE.

MOCVD of ZrN: Tuning Thin Film Properties Towards Catalytic Applications

Transition metal nitrides (TMN) have gained increasing attention over recent years as active materials for energy related applications including catalysis and energy storage. They feature high electrical conductivities, wide optical band gaps and superior chemical stability.[1] In particular, ZrN has been recently identified as a promising material for a range of potential applications that include plasmonic devices,[2] as a catalyst for the oxygen reduction reaction (ORR),[3] and as a catalyst for the nitrogen reduction reaction (NRR),[4] due to its appealing electronic properties, while being cheap and abundant compared to commonly used noble metals.[1,5] The fabrication of ZrN on large scale under moderate process conditions, with the required properties for catalytic applications, motivates the use of chemical vapor deposition (CVD) as the method of choice. Moreover, with the variation of process parameters that includes precursor choice and growth temperature, it is possible to tune the surface features as well as composition of the layers that are suitable for catalytic applications.In this study, we have employed metal organic chemical vapor deposition (MOCVD) to synthesize ZrN layers on Si and glassy carbon (GC) substrates in the temperature range of 550 – 850 °C. The influence of the nature of the precursor and deposition temperature on the structure, composition and surface morphology of the ZrN layers was systematically studied. Oriented ZrN layers with facetted grain morphology were obtained. ZrN films of different thickness were analyzed by complementary methods including X-ray diffraction (XRD) (Figure 1 a)), Raman spectroscopy, Rutherford backscattering spectrometry (RBS) (Figure 1 b)), nuclear reaction analysis (NRA), scanning electron microscopy (SEM) (Figure 1 c)), and X-ray photoelectron spectroscopy (XPS). Based on the detailed film analysis, catalyst surfaces were modeled by DFT calculations. The NRR activity and selectivity towards the competing hydrogen evolution reaction (HER) were evaluated by first principles simulations and electrochemical experiments. This preliminary study on material fabrication and theoretical investigations lays a foundation for the investigation of ZrN for NRR applications for future studies.