Fermi Energy Research Articles

Insight into photocatalytic chlortetracycline degradation by WO3/AgI S-scheme heterojunction: DFT calculation, degradation pathway and electron transfer mechanism

The construction of S-scheme heterojunction with excellent redox ability holds promising prospects for photocatalytic environment remediation. However, the rationally design of the heterojunction interface to achieve efficient charge transfer still faces challenges. In this study, we fabricated a tight-contacted S-scheme heterojunction by in situ anchoring AgI nanoparticles onto WO3 nanoplates. The significant difference in Fermi energy levels between WO3 and AgI results in the formation of a space charge region around the interface and bending of the energy band, facilitating directional migration and spatial separation of charge carriers. This contributes to enhanced generation of superoxide radicals (•O2−) and holes (h+) active species, leading to a significant increase in chlortetracycline (CTC) degradation rate. The apparent rate constant for CTC removal using the WO3/AgI (WA-2) is approximately 15 times higher than that observed for pure WO3. Furthermore, WA-2 exhibits universal degradation effects on tetracycline (TC) and oxytetracycline (OTC). Molecular dynamics (MD) simulation reveals the synergistic adsorption effect of WO3 and AgI on CTC and reactive oxygen species molecules. Based on Fukui function calculation of CTC molecules and degradation intermediates, liquid chromatography-mass spectrometry (LC-MS) analysis, photocatalytic degradation pathway over WO3/AgI was determined to be sequential demethylation followed by dechlorination and decarbonylation. These findings provide valuable insights into high-performance S-scheme heterojunctions interface design and elucidation of pollutant degradation mechanism.

Layer-polarized anomalous Hall effect in the MnBi[formula omitted]Te[formula omitted]/In[formula omitted]Se[formula omitted] (In[formula omitted]Te[formula omitted]) heterostructures

The layer-polarized anomalous Hall effect has emerged as a novel phenomenon in the field of condensed matter physics, holding significant promise for future applications in designing low-dissipation devices. Currently, the layer-polarized anomalous Hall effect has been theoretically predicted or experimentally demonstrated through the application of external electric fields or the utilization of sliding ferroelectricity in diverse systems. Here, through first-principles calculations, we propose a pathway to realize the layer-polarized anomalous Hall effect by constructing A-type antiferromagnetic topological insulator MnBi2Te4 based heterostructures with ferroelectric materials In2Se3/In2Te3. Our results firstly show that the sizeable band splitting (larger than 20 meV) appears in the antiferromagnetic 4 septuple layers MnBi2Te4/In2Se3 system due to broken inversion symmetry. Further calculations approve that the layer-polarized anomalous Hall conductivity with reversal signs can be observed in the antiferromagnetic 4 septuple layers MnBi2Te4/In2Se3 (In2Te3) systems by shifting the Fermi energy level. Additionally, it is also found that ferrimagnetic 4 septuple layers MnBi2Te4/In2Se3 (In2Te3) can be realized by controlling the direction of ferroelectric polarization of ferroelectric materials. Thus, the resulting layer-polarized anomalous Hall effect may be switchable in our suggested systems. This work provides feasible systems for the further experimental realization of the layer-polarized anomalous Hall effect.

Weyl nodes in Ce3Bi4Pd3 revealed by dynamical mean-field theory

Experimental studies have found unusual transport properties in Ce3Bi4Pd3 which are potentially a consequence of the interplay between band-structure topology and electronic correlations. Based on these measurements, the existence of Weyl points in strongly renormalized, flat quasiparticle bands has been postulated. However, so far there has been neither a direct spectroscopic observation of these nor a calculation from first principles that would confirm their existence close to the Fermi energy. Here we present density functional theory and dynamical mean-field theory calculations and study the low-energy excitations and their topological properties. We find that the Kondo effect promotes two out of the six angular momentum J=5/2 states, with the other four pushed to higher energies. Further, we find Weyl nodes close to the Fermi energy as previously suggested for explaining the observed giant spontaneous Hall effect in Ce3Bi4Pd3 as well as nodal lines. Published by the American Physical Society 2024

Investigating the microscopic enhancement mechanisms of adsorption-based CO2 capture with Cu-loaded γ−Al2O3 using density functional theory

Transition-metal-loaded γ−alumina (Al2O3) is considered to be an effective adsorbent for CO2 capture, but its microscopic process and mechanisms of CO2 adsorption are not fully understood. To investigate the microscopic enhancement role of Cu atoms in CO2 adsorption, this work compares various adsorption configurations and parameters of CO2 on γ−Al2O3 (110) facets with or without Cu atoms and small Cu cluster loading (Cun (n=1,2,3)/γ−Al2O3) using the first-principles approach. According to the adsorption energy, charge transfer, difference charge density, and other parameters of different configurations, the γ−Al2O3 (110) slab loaded with the Cu atom is found to exhibit enhanced adsorption of CO2 molecules compared to that without Cu loading. Moreover, the surface stability increases with the number of loaded Cu atoms. However, the hydroxyl groups in the active sites partially undermine the adsorption effect during the CO2 adsorption process. The density of states indicates that the doping of Cu atoms in the system creates an orbital peak closer to the Fermi energy level. This facilitates the transfer of charge within the slab, making the activation of CO2 easier and promoting stable adsorption. Finally, the amount of crystal orbital overlap population and crystal orbital Hamilton population shows that the stability of adsorption is due to the formation of C-Cu and C-Al bonds. It is demonstrated that the Cun-loaded γ−Al2O3 (110) slab improves the adsorption performance and contributes to a better understanding of the effect of transition-state metal loaded γ−Al2O3 on CO2 adsorption.

Spin-polarized second-order nonlinear Hall effect in 8-Pmmn monolayer borophene

The second-order nonlinear Hall effect in 8-Pmmn monolayer borophene under the influence of an out-of-plane electric field and intrinsic spin–orbit interaction is reported. This unconventional response sensitive to the breaking of discrete and crystal symmetries can be tuned by the applied electric field, which can vary the bandgap induced by spin–orbit coupling. It is described by a Hall conductivity tensor that depends quadratically on the applied electric field. We find that the nonlinear Hall effect strongly depends on the spin polarization. In particular, it exhibits out of the phase character for spin-up and spin-down states. Remarkably, it undergoes a phase flip in the spin-up state at a large out-of-plane electric field that generates a staggered sublattice potential greater than the spin–orbit interaction strength. It is shown that the nonlinear Hall effect in the system originates from the broken inversion symmetry that plays an indispensable role in developing finite Berry curvature and its relevant dipole moment. It is found that at zero temperature, the nonlinear Hall response is maximal when the Fermi energy is twice the bandgap parameter and vanishes at large Fermi energies. Notably, the peak of nonlinear Hall response shifts to lower Fermi energies at finite temperature.

Light-element and purely charge-based topological materials

We examine a class of Hamiltonians characterized by interatomic, interorbital even-odd parity hybridization as a model for a family of topological insulators without the need for spin-orbit coupling. Non-trivial properties of these materials are exemplified by studying the topologically-protected edge states ofs-phybridized alkali and alkaline earth atoms in one and two-dimensional lattices. In 1D the topological features are analogous to the canonical Su-Schrieffer-Heeger model but, remarkably, occur in the absence of dimerization. Alkaline earth chains, with Be standing out due to its gap size and near particle-hole symmetry, are of particular experimental interest since their Fermi energy without doping lies directly at the level of topological edge states. Similar physics is demonstrated to occur in a 2D honeycomb lattice system ofs-pbonded atoms, where dispersive edge states emerge. Lighter elements are predicted using this model to host topological states in contrast to spin-orbit coupling-induced band inversion favoring heavier atoms.

Engineering the electronic and magnetic properties of monolayer TiS[formula omitted] through systematic transition-metal doping

Despite substantial interest, most of the two-dimensional (2D) materials are not magnetic in their pristine form. Several standard approaches, such as adsorption of atoms, introduction of point defects, and edge engineering, have been developed to induce magnetism in two-dimensional materials. In this way, we investigate the electronic and magnetic properties of monolayer TiS2 doped with 3d transition metals (TMs) atoms in both octahedral 1T and trigonal prismatic 1H structures using first-principles calculations. In its pristine form, TiS2 is a non-magnetic semiconductor. The bands near the Fermi energy primarily exhibit d orbital characters, and due to the presence of ideal octahedral and trigonal arrangements, they are well separated from other bands with p character. Upon substituting 3d-TM atoms in both structures, a variety of electronic and magnetic phases emerge, including magnetic semiconductor, magnetic half-metal, and magnetic metal. Chromium exhibits the largest magnetic moment in both the 1T and 1H structures. The 1T structure shows a slightly higher magnetic moment of 3.4 μB compared to the 1H structure 3.1 μB, attributed to the distorted octahedral structure of the 1T structure. Unlike pristine TiS2, the deficiency in saturation of neighboring S atoms in the presence of impurities leads to the proximity of energy levels of d and p states, resulting in unexpectedly sizeable magnetic moments. Another interesting case is Cobalt, which leads to a magnetic moment of approximately 0.8 μB in the 1H structure, while the Co exhibits a non-magnetic state in the 1H structure. These materials demonstrate a high degree of tunability and can be optimized for various magnetic applications.

The Conductance and Thermopower Behavior of Pendent Trans-Coordinated Palladium(II) Complexes in Single-Molecule Junctions.

The present work provides insight into the effect of connectivity within isomeric 1,2-bis(2-pyridylethynyl)benzene (bpb) palladium complexes on their electron transmission properties within gold|single-molecule|gold junctions. The ligands 2,2'-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(4-(methylthio)pyridine) (Lm ) and 6,6'-((4,5-bis(hexyloxy)-1,2-phenylene)bis(ethyne-2,1-diyl))bis(3-(methylthio)pyridine) (Lp ) were synthesized and coordinated with PdCl2 to give the trans-Pd(Lmorp )Cl2 complexes. X-ray photoelectron spectroscopy (XPS) measurements shed light on the contacting modes of the molecules in the junctions. A combination of scanning tunneling microscopy-break junction (STM-BJ) measurements and density functional theory (DFT) calculations demonstrate that the typical lower conductance of meta- compared with para-connected isomers in a molecular junction was suppressed upon metal coordination. Simultaneously there was a modest increase in both conductance and Seebeck coefficient due to the contraction of the HOMO-LUMO gap upon metal coordination. It is shown that the low Seebeck coefficient is primarily a consequence of how the resonances shift relative to the Fermi energy.

A terahertz broadband and narrowband switchable absorber based on joint modulation of vanadium dioxide and graphene surfaces

Abstract In this paper, a terahertz broadband and narrowband switchable absorber is proposed. The absorption performance tuning for both broadband and narrowband functions is realized based on the joint modulation of vanadium dioxide (VO2) and graphene surfaces. Concretely, while VO2 is in the metallic state, the absorber achieves broadband absorption function. The overall bandwidth of over 90% absorption is 4.04 THz corresponding to a relative bandwidth of 84%. Through regulating the conductivity of VO2, dynamic tuning of the absorption amplitude is obtained and the modulation depth is 96%. By manipulating the graphene Femi energy and VO2 conductivity simultaneously, dynamic tuning of the absorption bandwidth is realized. In particular, the spectral center frequency of broadband absorption remains stable without drifting during the tuning process. While VO2 is in the insulating state, the absorber achieves narrowband absorption function. Calculated results show that two separate perfect absorption peaks are formed, and the absorption amplitudes are 99.6% and 99.2% respectively. Through regulating the Fermi energy of graphene surface, the dynamic tuning of narrowband absorption frequency is realized. Compared with the ones reported in recent years, our absorber has the advantage on function realization, absorption characteristics and performance tuning.

Quantum States Induced by Strong Interface Coupling in a 2D VSe2/Bi2Se3 Heterostructure.

We have successfully fabricated single-layer (SL) 1T-VSe2/Bi2Se3 heterostructures using molecular beam epitaxy (MBE), which exhibits uniform moiré patterns on the heterostructure surface. Scanning tunneling microscopy/spectroscopy (STM/STS) reveals a notable quantum state near the Fermi energy, robust across the entire moiré lattice. This quantum state peak shifts slightly across different domain ranges, suggesting an elastic strain dependence in SL VSe2, confirmed by geometric phase analysis (GPA) simulations. Density functional theory (DFT) calculations indicate that the enhanced quantum state results from charge redistribution between the substrate and the epifilm with the orbitals of Se atoms in the deformed VSe2 playing a dominant role.

First-principles study of Ni-adsorption on non-metal atom-doped MoSe2

In this paper, the effect of C, N and O atom doping of intrinsic MoSe2 on the adsorption capacity of Ni is investigated based on first-principle research methods. The aim is to analyze whether intrinsic MoSe2 can be doped and modified to improve its adsorption capacity of Ni so that it can be used as a new type of adsorbent material. By calculating and analyzing the energy band structure, density of states, differential charge and optical properties of each system, the conclusions are as follows: the O-doped MoSe2 system has the best adsorption capacity for Ni, and the adsorption capacities of the three systems are in the following order: O>N>C. The bandgap value of intrinsic MoSe2 adsorbed Ni-atom decreases, while the Fermi energy level of the C-doped MoSe2 adsorbed Ni-atom system is located in the valence band, which shows p-type doping. The differential charge of the system was analyzed and the charge transfer of the adsorbed system was increased by C, N and O atom doping, and the O-doped system had the strongest adsorption capacity for Ni. It was shown that the charge distribution between the system and the adsorbed Ni-atom changed considerably after atomic doping, and the bonds between the Ni-atom and the dopant atoms of the C-, N- and O-doped adsorption system were strongly ionic. Optical analysis reveals that C, N and O atom doping improves the charge binding ability of Ni-adsorbed MoSe2 material, which gives it a higher polarization rate and faster electric field response. The absorption of ultraviolet light is greatly enhanced, which can improve the efficiency of solar cells and convert solar energy into electricity more effectively. Overall, the Ni adsorption capacity of atomically doped MoSe2 is improved, indicating that doping can be an effective means to improve the adsorption of Ni-atom by intrinsic MoSe2. It is hoped that the research results in this paper can provide some theoretical guidance for the application of MoSe2 in optoelectronic devices.

Electrochemical properties of tungsten doped LiNi0.9Co0.1O2 lithium-ion battery cathode materials

High-nickel layered cathode materials for lithium-ion batteries have received widespread attention in new energy vehicles for their excellent specific energy and cost advantages, and are considered to be the most promising cathode materials for high-energy density lithium-ion batteries. Despite its many advantages, poor thermal stability and rapid capacity degradation have greatly limited its large-scale application. Ion doping is considered to be an effective way to improve its drawbacks, and in this paper, a series of W-doped LiNi0.9Co0.1O2 cathode materials were prepared using WO3 as a tungsten source. Among them, 1 mol% W doping was the most effective, and its reversible capacity of 204.44 mA g −1 still had 93.25 % capacity retention after 100 this cycles at 1C. Combined with DFT calculations, it is found that the introduction of W does not change the original layered structure and the material transitions from semi-metallic to metallic at lower doping concentrations, resulting in more electrons occupying the Fermi energy levels to enhance its electrical conductivity and leading to an elevated spin state and a lower oxidation state of Ni.

Self-powered multifunctional platform based on dual-photoelectrode for dual-mode detection and inactivation of Salmonella enteritidis

Self-powered photoelectrochemical (PEC) sensing is a novel sensing modality. The introduction of dual-mode sensing and photoelectrocatalysis in a self-powered system enables both detection and sterilization purposes. To this end, herein, a self-powered multifunctional platform for the photoelectrochemical-fluorescence (PEC-FL) detection and in-situ inactivation of Salmonella enteritidis (SE) was constructed. The platform utilized Bi4NbO8Cl/V2CTx/FTO as a photoanode and CuInS2/FTO as a photocathode and incubated quantum dot (QDs) signaling probes on the surface of the photocathode. During detection, the system drives the transfer of photogenerated electrons between the dual photoelectrodes through the Fermi energy level difference. The photoanode amplifies the photoelectric signal, while the photocathode is solely dedicated to the immune recognition process. QDs provide an additional fluorescence signal to the system. Under optimal experimental conditions, the multifunctional platform achieves detection limits of 3.2 and 5.3 CFU/mL in PEC and FL modes respectively, with a detection range of 2.91 × 102 to 2.91 × 108 CFU/mL. With the application of an external bias voltage, it further promotes electron transfer between the dual photoelectrodes, inhibits the recombination of photogenerated electrons and holes. It generates a significant amount of superoxide radicals (·O2−) in the cathodic region, resulting in strong sterilization efficiency (99%). The constructed self-powered multifunctional platform exhibits high sensitivity and sterilization efficiency, it provides a feasible and effective strategy to enhance the comprehensive capability of self-powered sensors.

[formula omitted] electronic structure and spin EPR-shift of [formula omitted] ion in diluted magnetic p-type [formula omitted][formula omitted]

In this correspondence, we deduce the non-parabolic band dispersion within the framework of effective mass representation (EMR) using k→⋅π→ perturbation theory in the presence of s.o interaction, magnetic impurity and external magnetic field. We measure the electronic parameters like Fermi energy, density of states, effective g factor and effective mass etc. in p-type Sn1−xEuxTe by taking into account a 6-level band structure with normal and bumped band edges. In the study, we use the experimental and simulated band gap values as functions of Eu+2 impurity and temperature. Apart from the general trend, the electronic parameters exhibit extreme behaviour near the band inversion point x=0.020 at T=300 K (Nayak et. al.2023), but in the range of impurity concentration and temperature considered; from x=0.0005 to x=0.001 and T=1.5 K to T=300 K, the behaviour is normal. Again, we follow the expression for spin-electron paramagnetic resonance (EPR) shift (Ps) where the perturbation expansion of Green’s function is used in the presence of the above-mentioned interactions. To get around the problem of loss of translational symmetry in the presence of the magnetic field, Green’s function is redefined in terms of Peierl’s phase factor. Here we have made an extensive study of the shift of Eu+2 ion in p-type Sn1−xEuxTe for several impurity concentrations from x=0.0005 to x=0.001 in the temperature range T=1.4 K to T=300 K. Lastly, we analyze the EPR shift and other electronic parameters and their anisotropies in p-type Sn1−xEuxTe as functions of carrier concentration and Eu impurity from T=1.5K to T=300K. We report the EPR shift is 2.97×10−3 at T=300 K and 3.31×10−3 at T=1.5 K with anisotropy at p=5×1020cm−3 in contrast to the experimental observation of +(3.4±0.4)×10−3 in the same system. The discrepancy is attributed to the reduction in the density of available states at Fermi energy at the L-band caused by the simultaneous rise in that at the Σ− band noticeable particularly at/above high hole concentrations p≥5×1020cm−3.

Obtained Berry phase and cyclotron mass of Bi2Se3 topological insulator thin film through weak anti-localization and Shubnikov-de haas oscillation studies

Bi-based binary alloys have drawn enormous attention in modern condensed matter research for their novel topological property. Here, we have explored the quantum-transport properties of a 100 nm Bi2Se3 topological insulator thin film grown by an indigenously developed electron-beam-evaporator through co-deposition technique. A detailed study about the structural, elemental, and morphological analysis has been presented through the GI-XRD, Raman spectroscopy, XPS, EDX, SEM, and AFM characterization. Finally, we have investigated the angle and temperature-dependent magneto-conductance properties of our deposited films, which indicate the surface-electron dominated quantum-transport has occurred. Interestingly, our Bi2Se3 film exhibits 2D weak anti-localization and Subnikov-de Hass oscillation features. From which some novel topological parameters are explored, such as, Berry phase (β), phase-coherence-length (l ϕ ), Fermi velocity (vF), wave vector (kF), Dingle temperature (TD), quantum mobility (μ q), and cyclotron mass (mc). The estimated β = 0.7π and mc = 0.17me, indicate that the topologically protected massless Dirac particles can be achieved in this kind of system.

In Situ Vanadium Modification Induced a Back Interfacial Field Passivation Effect toward Efficient Kesterite Solar Cells beyond 11% Efficiency.

Realization of a high-quality back electrode interface (BEI) with suppressed recombination is crucial for Cu2ZnSn(S,Se)4 (CZTSSe) solar cells. To achieve this goal, the construction of a traditional chemical passivation effect has been widely adopted and investigated. However, there is currently a lack of reports concerning the construction of a field passivation effect (FPE) for the BEI. Herein, considering the characteristic of the negligible difference in ionic radius between Mo (0.65 Å) and V (0.64 Å) as well as the presence of one less valence electron compared to Mo, vanadium (V) was employed and in situ incorporated into the MoSe2 interfacial layer during the deposition of the Mo:V electrode and selenization process. This allowed for the establishment of a desirable in situ VI-FPE interface with p-MoSe2:V/p-CZTSSe at the BEI. The p-type characteristic in MoSe2:V is attributed to the presence of the VMo acceptor; notably, the Fermi energy level of MoSe2:V has shifted downward by 0.62 eV compared to MoSe2, thereby facilitating the formation of an optimized band alignment between MoSe2:V and the absorber. Consequently, the photovoltaic parameters of the cell-FPE have experienced a significant increase due to the enhanced carrier transportation efficiency compared to cell-ref, resulting in a remarkable improvement in efficiency from 8.28 to 11.11%.

Dual Hydrogen Production System: Synergistic Effect of Ru and Ce Over Cu2O Nanotubes Drives Hydrogen Evolution and Formaldehyde Oxidation.

Water splitting for hydrogen production is limited by high cell voltage and low energy conversion efficiencies due to the slow kinetic process of the oxygen evolution reaction (OER). Here, an electrolytic system is constructed in which the cathode and anode co-release H2 at ultra-low input voltage using formaldehyde oxidation reaction (FOR) instead of OER. The prepared RuCe co-doped Cu2O nanotubes on copper foam (RuCe-Cu2O/CF) are used as electrode materials for the HER-FOR system. A current density of 0.8 A cm-2 is achieved at 0.55V, and a stable hydrogen production process is realized at both the cathode and anode. Density functional theory (DFT) studies show that the synergistic effect of Ru and Ce drives: i) the d-band center of RuCe-Cu2O/CF away from the Fermi energy level; ii) the energy barrier for the C─H cracking of the H2C(OH)O* intermediate in FOR is lowered, which promotes the formation of H2 from H*, and iii) ΔGH* tends to 0 (-0.1eV), optimizing the reaction kinetics of HER. This work provides a new design for an efficient catalyst for dual hydrogen production systems from water splitting.

Co/CoSe heterojunction as bifunctional oxygen electrocatalysts for rechargeable Zinc–Air batteries

The construction of suitable heterostructures in materials can tune the Fermi energy levels and electron transport rates of materials to achieve attractive oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) properties. In this study, a catalyst anchored in nitrogen-doped carbon nanowires (NCNW) with a heterogeneous interface of Co and CoSe is constructed to realize high-performance ORR and OER bifunctional catalysis. These Co and CoSe heterostructure interfaces can optimize the adsorption of intermediates. The Co/CoSe@NCNW catalyst performs excellent ORR catalytic activity (E1/2 = 0.89 V), and good OER activity (potential at 10 mA/cm2, Ej = 10 = 1.55 V). More importantly, the material shows excellent performance in rechargeable zinc-air batteries (ZABs). The open-circuit voltages of 1.47 and 1.50 V and the peak power densities of 122.56 and 74.49 mW/cm2 in liquid and solid electrolytes, respectively, are superior to those of the ZABs prepared from noble metals. Consequently, the construction of heterogeneous structures can convincingly boost the commercialization of rechargeable ZABs, and be extended to other fields involving ORR and OER.

Validity of the constant relaxation time approximation in topological insulator: Sn-BSTS a case study

Gate-voltage dependent quantum oscillations in topological insulator Sn0.02Bi1.08Sb0.9Te2S (Sn-BSTS) are analyzed on the basis of the Lifshitz−Kosevich theory. The angular dependence of the quantum oscillations and Landau-level fan diagram analysis show that the quantum oscillations originate from topological surface states with the Berry phase of π. Gate-voltage control allows precise control of the Fermi energy, and a very weak energy dependence of the relaxation time τ of the topological surface states is revealed. By a simple algebraic argument using the linear response theory, it is shown that the weak energy dependence of τ validates the constant relaxation time approximation [τE,T=τ0] in the calculation of the Seebeck coefficient S and zTel=σS2T/κel.

First-principles study of the structural, electronic, magnetic and elastic properties of YxGd1-xN alloys

ABSTRACT The structural stability, electronic structure, and optical properties of the novel Y x Gd1-x N ternary alloys were studied using the FP-LAPW method with the generalized gradient approximation + Hubbard U (GGA + U). Our results reveal that YxGd1-xN alloys can be experimentally synthesized because they exhibit energetic and mechanical stability. All these systems present semiconducting behavior. Both GdN and YN are indirect band gap semiconductors while YxGd1-xN alloys are direct band gap semiconductors for x = 0.25 , 0.5 , 0.75 because of hybridization between d (Y) and Gd(f) orbitals in the vicinity of the Fermi energy level. The f-d coupling induces the major magnetic moments on the Gd atom. The absorption spectra are reasonably high (>105 cm−1) and the bandgap energy and structure spacing match between YN and GaN which made Y x Gd1-x N alloys suitable for optoelectronic applications. In the absence of experimental work, our results can be useful for further studies.