Fermi Energy Research Articles

Effect of doped heteroatom on monolayer SnSe2 adsorption of Na

Based on the first principles, we have calculated the influence of B, Br, and N atom doping on the adsorption properties and optoelectronic properties of monolayer SnSe2 adsorbed Na. The calculations show that vacancy is the most favorable adsorption site for the Na atom. Among the three doping systems, the B-doped system has the best adsorption energy and height and Na’s adsorption capacity. After the adsorption of the Na atom by intrinsic SnSe2, the system behaves from a semiconductor to a metal nature. Doping Br atom increases the adsorption system’s Fermi energy level, the conduction band’s overall energy increases and the electrical conductivity is enhanced. Doping B and N atoms change the adsorption system from metallic to p-type semiconductor properties. The system’s adsorption performance, electrical conductivity, and energy band tunability are improved. Due to the electrostatic repulsion between Na atoms, the adsorption energy of the system shows an increasing trend with the increase in the number of adsorbed Na atoms on the surface. The maximum specific capacity of the surface of the doped system is 373 mAhg−1, and the system has high storage capacity. Optical property calculations show that the static refractive index of the Br-doped adsorption system is maximum. The static refractive index of the doped adsorption system is minimal. Doping makes the system’s energy loss smaller, complex conductivity decreases, intermolecular interactions decrease, and the adsorption system becomes more stable.

A novel type-II–II heterojunction for photocatalytic degradation of LEV based on the built-in electric field: carrier transfer mechanism and DFT calculation

Heterojunctions play a crucial role in improving the absorption of visible light and performance of photocatalysts for organic contaminants degradation in water. In this work, a novel type-II–II Ag2CO3/Bi2WO6 (AB) heterojunction was synthesized by hydrothermal reaction and in situ-precipitation methods. The mechanisms of charge transfer and carrier separation at the interface of heterojunctions and the influence on the photocatalytic activity were investigated. The degradation of levofloxacin (LEV) under visible light irradiation was employed to evaluate the photocatalytic performance of AB. The results showed that 85.4% LEV was degraded by AB, which was 1.38 and 1.39 times higher than that of Bi2WO6 and Ag2CO3, respectively. The work functions of the different crystal planes in the AB heterojunction, which was calculated by density functional theory, are a significant difference. The Fermi energy (Ef) of Ag2CO3 (− 6.005 eV) is lower than Bi2WO6 (− 3.659 eV), but the conduction band (CB) is higher. Therefore, using AB heterojunctions as an example, the research explored the mechanism of type-II–II which CB and Ef of one semiconductor cannot simultaneously surpass those of another material, based on the built-in electric field theory. Through this analysis, a deeper understanding of type-II heterojunctions was achieved, and providing valuable insights into the behavior of this specific heterojunction system.

Surface Plasmon Waveguide Based on Nested Dielectric Parallel Nanowire Pairs Coated with Graphene

A kind of surface plasmon waveguide composed of two nested cylindrical dielectric parallel nanowire pairs coated with graphene was designed and studied. The dependence of the mode characteristics and the normalized gradient force of the lowest two modes supported by the waveguide on the parameters involved were analyzed by using the multipole method. To ensure rigor, the finite element method was employed to verify the accuracy of the multipole method, thus confirming its results. The results show that the multipole method is a powerful tool for handling this type of waveguide. The real part of the effective refractive index, the propagation length, the figure of merit, and the normalized gradient force can be significantly affected by the operating wavelength, the Fermi energy of graphene, the waveguide geometric parameters, and the refractive index of the inner dielectric nanowire. Due to the employment of nested dielectric nanowire pairs coated with graphene, this waveguide structure exhibits significant gradient force that surpasses 100 nN·μm−1·mW−1. The observed phenomena can be attributed to the interaction of the field with graphene. This waveguide holds promising potential for applications in micro/nano integration, optical tweezers, and sensing technologies.

Modulating Valence Electrons and Na Occupancy in Layered Cathodes for High-Performance Na-Ion Batteries.

Na-ion batteries (NIBs) hold promise as a leading option for large-scale energy storage. However, their development faces challenges due to the lack of high-performance cathode materials. P2-type layered oxides are seen as potential cathode materials for NIBs due to higher structure stability, yet their commercialization is hindered by limited capacity and subpar phase transitions during Na extraction and insertion at high voltages. In this study, we introduce a new P2-type cathode material, Na0.76Ni0.23Li0.1Ti0.02Mn0.65O1.998F0.02 (NLTMOF), synthesized with ternary Li/Ti/F substitution. This modification of ternary Li/Ti/F substitution significantly tailors the electronic structures, increasing the number of valence electrons near the Fermi energy level. This facilitates the electronic conductivity and their involvement in charge compensation, thereby enhancing reversible capacity. Additionally, ternary doping synergistically adjusts the Na occupancy at the Na layer for favorable Na extraction without P2-O2 phase transitions even under a high voltage of 4.4 V, boosting cycling stability. As a result, NLTMOF demonstrates a reversible capacity of 110.0 and 132.2 mAh g-1 at 2-4.2 and 2-4.4 V, respectively, and maintains greatly enhanced cycling stability over long cycles. This study sheds light on the design of transition metal oxides for advanced cathode materials through the modulation of electronic structure and Na occupancy in cathode materials, thus promoting the development of NIBs.

Bi-functional dynamic tunable absorber and highly robust polarisation converter for graphene-based metasurface

In this study, a graphene-based metasurface structure with bi-functional dynamically tunable absorber and highly robust polarisation converter is proposed. The device primarily consists of two functional tiers. The top tier of cyclically patterned graphene and the back of a fully reflective gold mirror, which are separated by an intermediate tier of SiO2 dielectric to form a typical sandwich structure. The proposed device is numerically calculated by finite element method (FEM), and the equivalent R-L-C circuit model is built to validate the calculated results. The proposed reflective-type circularly to circularly polarisation converter (RCCPC) has a wide operating band of 0.8 THz (2.12 THz to 2.92 THz) and can obtain near unity polarisation conversion rate (χPCR). It is worth noting that the device is also immune to structural parameter deviations. In addition, due to the excited charge of monolayer graphene has the cyclotron property in a static magnetic field, the cross-polarised component of the polarisation converter can be increased by applying a vertical magnetic field, which provides a feasible method to improve the energy conversion rate of the device. At the same time, the device can also serve as a narrowband dual channel absorber, with 95 % absorption effect. In addition, the tunability of graphene is based on the correlation between conductivity and Fermi energy. As the Fermi energy changes, the working frequency of the device is shifted, realizing the dynamic tunable absorber and polarisation converter. It is believed that these findings provide a way to implement a variety of novel multifunctional photonic device, including polarisation imaging, electromagnetic energy absorption, and integrated photonic devices.

Moiré band renormalization due to lattice mismatch in bilayer graphene

We investigated the band renormalization caused by the compressive-strain-induced lattice mismatch in parallel AA stacked bilayer graphene using two complementary methods: the tight-binding approach and the low-energy continuum theory. While a large mismatch does not alter the low-energy bands, a small one reduces the bandwidth of the low-energy bands along with a decrease in the Fermi velocity. In the tiny-mismatch regime, the low-energy continuum theory reveals that the long-period moiré pattern extensively renormalizes the low-energy bands, resulting in a significant reduction of bandwidth. Meanwhile, the Fermi velocity exhibits an oscillatory behavior and approaches zero at specific mismatches. However, the resulting low-energy bands are not perfectly isolated flat, as seen in twisted bilayer graphene at magic angles. These findings provide a deeper understanding of moiré physics and offer valuable guidance for related experimental studies in creating moiré superlattices using two-dimensional van der Waals heterostructures.

Ab initio prediction of half-metallic and metallic ferromagnetism in ZnO:(Co,Cr) systems

Doping effects on the electronic and magnetic properties of Zn1−x (Co,Cr) x O systems are investigated within Local Spin Density Approximation and Hubbard U methods. Based on Density Functional Theory the spin-polarization band structures, density of states for investigated systems are calculated. Systematic analysis of the electronic properties shows that TM-doped ZnO has generated new energy levels in the vicinity of Fermi energy level. From first-principle calculations we obtained Cr-ZnO and Co-ZnO systems are metallic and half-metallic ferromagnetic materials, respectively. The obtained results for Cr-doped ZnO 128- and 192-atom supercell systems show magnetic properties with higher Curie temperature than room temperature. There are large local moments, ∼2.9 and ∼4.2 for Co and Cr dopants, respectively. Magnetic moments are related with two electron defects in the supercell structure and unpaired electrons of transition metal. The ferromagnetic and antiferromagnetic phases and the total energy are obtained for x = 2.08%, 3.125%, 4.16%, 6.25%, 8.3%, 12.5%, and 25% impurity concentrations for doped ZnO.

Different M-doped Ni3S2/FeS (M=Co, Cr, Cu, Zn) hybrid nanosheet arrays for overall urea splitting and seawater oxidation reaction

Hydrogen production by electrolysis of water is gradually becoming the main way to obtain green energy, but due to the scarcity of fresh water resources in the world, so the study of urea and seawater electrolysis has become an important work. In this experiment, different metal ions M (M=Co, Cr, Cu, Zn) doped Ni3S2/FeS were investigated as catalysts with good catalytic activity in hydrogen evolution reaction (HER) as well as in urea oxidation reaction (UOR) in urea electrolyte, and Co-Ni3S2/FeS and Cr-Ni3S2/FeS, which performed well in HER and UOR, were assembled into an electrolytic cell for the overall urea decomposition (1.50 V @ 10 mA cm−2). Density Functional Theory (DFT) calculations demonstrated that Co-Ni3S2 possesses a lower free energy for H, while FeS possesses a higher density of states (DOS) near the Fermi energy level, and such a composite structure promotes significantly the catalytic activity of HER. The catalytic effect of oxygen evolution reaction (OER) was further investigated in the seawater electrolyte, and the results showed that the performance of Co-Ni3S2/FeS catalyst was better, and certain ions in seawater affected durability of the catalyst. The electronic structure of the catalyst was investigated through the characterization of the catalyst and combined with the special morphology jointly promote the catalytic reaction in electrolysis experiments, which provides a candidate catalyst for electrolysis of urea and seawater oxidation reaction.

P-doped ultrathin g-C3N4/In2S3 S-scheme heterojunction enhances photocatalytic hydrogen production and degradation of ofloxacin

In this work, ultrathin lamellar g-C3N4/In2S3 S-scheme heterojunctions doped with P were synthesized by urea recrystallization and investigated to see which ratio was more favorable for photocatalysis. The P doping formed a new Fermi energy level and reduced the forbidden bandwidth. The ultrathin lamellar structure facilitated rapid charge transfer, and the formation of S-scheme heterojunction, the presence of the interfacial electric field, and band bending effectively separated strong redox-capable electron-hole pairs, thus significantly improving the photocatalytic performance. Among the prepared materials, the 50UP-C3N4/In2S3 photocatalyst with 50 % UP-C3N4 mass fraction showed optimal photocatalytic H2 production performance, with a hydrogen production rate of 12,387 μmol h−1 g−1. Moreover, it showed good performance in photocatalytic degradation, with a degradation efficiency of up to 90.2 % of ofloxacin after 120 min of light exposure. This article provided a new perspective on the synthesis of other photocatalysts with carbazide-based S-scheme heterojunction structures.

Nernst and seebeck effects in α−T3 lattice

By using the tight-binding Hamiltonian and non-equilibrium Green’s function methods, the Seebeck and Nernst effects of α−T3 lattice are investigated, in which the lattice interpolates between graphene and the dice lattice via the parameter α. For α = 0 (graphene), flat bands are always present in the band structure. The Seebeck and Nernst coefficients are consistent with those in graphene. When α is non-zero at zero magnetic field, the Seebeck coefficient is an odd function of the Fermi energy. It produces a very large and wide first peak within the band gap for the zigzag boundary. Under the influence of magnetic fields, the first peak of the Seebeck coefficient in the gap region increases with α increasing. The Nernst effect occurs under the influence of a magnetic field. The height of the zeroth peak of the Nernst coefficient increases with α increasing. When α reaches a certain value, the zeroth peak splits. The post-split peak decreases with α increasing for the zigzag boundary, but continues to become wider and higher for the armchair boundary.

Evolution from Topological Nodal Points to Nodal Line: Realized in Fused Carbon Allotrope

Herein, via first‐principle calculations and theoretical analysis, a new Dirac semimetal carbon system called C32, which is composed of pentagonal, hexagonal, heptagonal, and octagonal carbon rings is systematically investigated. The stability of C32 is verified by calculating the phonon dispersion, elastic constants, etc., and an appropriate pathway for experimental synthesis is proposed. Besides, it is discovered that the system holds the quadruple rotation and inversion symmetry, resulting in the emergence of eight twisted Dirac cones (D1 and D2) with a highly anisotropic Fermi velocity from 3.83 × 105 to 8.96 × 105 m s−1 along different k directions. To substantiate the semimetallic nature of C32, its nontrivial topological properties are confirmed through the presence of topologically protected edge states, and the nonzero ℤ2 topological invariant. More importantly, by introducing biaxial strain, it is uncovered that Dirac cones can gradually evolve into a nodal line, and the perfect nodal line can be obtained when the biaxial strain is 13.3%. Furthermore, by constructing the tight‐binding model, the appearance of the Dirac cone is perfectly repeated and its evolution into the nodal line under biaxial strain is explained.

Moiré-modulated band gap and van Hove singularities in twisted bilayer germanene

Twisting bilayers of two-dimensional topological insulators has the potential to create unique quantum states of matter. Here, we successfully synthesized a twisted bilayer of germanene on Ge2Pt(101) with a 21.8° twist angle, corresponding to a commensurate (√7×√7) structure. Using scanning tunneling microscopy and spectroscopy, we unraveled the structural and electronic properties of this configuration, revealing a moiré-modulated band gap and a well-defined edge state. This band gap opens at AB/BA stacked sites and closes at AA stacked sites, a phenomenon attributed to the electric field induced by the scanning tunneling microscopy tip. Our study further revealed two van Hove singularities at −0.8 eV and +1.04 eV, resulting in a Fermi velocity of (8 ± 1) × 105 m s−1. Our tight-binding results uncover a unique quantum state, where the topological properties could be regulated through an electric field, potentially triggering two topological phase transitions.

Effect of hetero-valence ions on structural and electrical properties of La2Ni(Mn0.5Ti0.5)O6 ceramics

The study of powder X-ray diffraction of La2Ni(Mn0.5Ti0.5)O6 (0.5LNMT) confirms a multi-phasic composition. The monoclinic P21/n phase content dominates. Occurrence of minor rhombohedral phase and precipitates of MnO2 and La2MnO4 were detected. The morphology was analyzed using a SEM test and ceramics showed a porous structure and variation in the grain size below 4 μm. Dielectric permittivity of marked magnitude varies from ∼30 to ∼100 000 when temperature increases. Dielectric loss coefficient frequency dependence exhibits well-defined dielectric relaxation peaks, which were found to obey the Arrhenius law with the activation energy of 0.29 eV, below the presumed phase transition. Two sets of relaxation peaks in the imaginary part of electric modulus spectra relate to relaxations of different activation energies of 0.28 eV and 0.38 eV. An optical gap magnitude of 0.8 eV was determined from the diffuse reflectance spectrum in the Vis-NIR range. It compares with the band gap estimated from the X-ray photoelectron spectroscopy test. We also compare the influence of doping ions on the crystal lattice of the surface and the bulk ceramics. Electrical conductivity relaxation processes were attributed to the electron hopping mechanism betwee n multi-valence Mnk+ and Nin+ ions’ states, which were determined from XPS analysis. The dc resistivity shows thermally generated dependence. Activation energy Edc magnitude varies between 0.27-0.37 eV which indicates the occurrence of defects and structural disorder. Such disorder correlates to the variable range hopping of small polarons involved in electrical conductivity. The density of states near Fermi energy was estimated N(EF) = 2.1×1025 eV−1 m−3. The 0.5LNMT application prospects were discussed.

Simple model for the gap in the surface states of the antiferromagnetic topological insulator MnBi[formula omitted]Te[formula omitted]

We study the influence of the antiferromagnetic order on the surface states of topological insulators. We derive an effective Hamiltonian for these states, taking into account the spatial structure of the antiferromagnetic order. We obtain a typical (gapless) Dirac Hamiltonian for the surface states when the surface of the sample is not perturbed. Gapless spectrum is protected by the combination of time-reversal and half-translation symmetries. However, a shift in the chemical potential of the surface layer opens a gap in the spectrum away from the Fermi energy. Such a gap occurs only in systems with finite antiferromagnetic order. We observe that the system topology remains unchanged even for large values of the disorder. We calculate the spectrum using the tight-binding model with different boundary conditions. In this case we get a gap in the spectrum of the surface states. This discrepancy arises due to the violation of the combined time-reversal symmetry. We compare our results with experiments and density functional theory calculations.

Theoretical prediction of low-energy photoelectron spectra of AlnNi- clusters (n = 1-13).

Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition, and charge state and their potential roles in catalysis. The characterization of these clusters is therefore a very important issue. One of the main experimental tools for characterizing their electronic structure is photoelectron spectroscopy. Theoretical computation completes the task by fully determining the structural properties and matching the theoretical predictions to the measured spectra. We present density functional theory computations of the structural, magnetic, and electronic properties of negatively charged mixed AlnNi- clusters with up to 13 Al atoms. The lowest energy structures of the anionic clusters with up to 7 atoms are also found to be low-energy isomers of the neutral counterparts found in the literature. The 13-atom cluster is found to be a quartet and a perfect icosahedron. The predicted photoelectron spectra are also presented and can be used to interpret future experimental data. We also presented indicators that can be used to determine the potential of these systems for single-atom catalysis. These indicators point to smaller clusters to be more reactive as the gap between the Fermi energy and the center of the d-band increases with cluster size and that Ni occupies an internal site for n = 11-13. We speculate that reactivity can be enhanced if one adds an additional Ni atom. The DFT calculations were performed using the Becke exchange and Perdew-Wang/91 correlation functionals (BPW91), a DFT-optimized all-electron basis set for the aluminum atom, and the Stuttgart small core pseudopotential for the Ni atom. All of the computations used the Gaussian 03 software.

Tunable ultra-broadband terahertz metamaterial absorbers based on complementary split ring-shaped graphene

In the design of graphene-based tunable broadband terahertz (THz) metamaterial absorbers (MAs), simplifying the gating structure to control the Fermi energy of graphene is a critical requirement for practical applications. To solve this problem, we numerically demonstrate two kinds of tunable ultra-broadband THz MAs based on complementary split ring-shaped graphene. The first absorber exhibits an ultra-broadband absorption performance with an absorptance of above 90% in the frequency range of 2.06–4.24 THz, with a relative absorption bandwidth of 69.2%. By changing the Fermi energy of graphene from 0 to 0.8 eV through bias voltage, the absorptance can be tuned from 32.8% to 99.9%. The ultra-broadband absorption mechanism is based on the surface plasmon polariton resonances caused by the surface charges of complementary split ring-shaped graphene. In addition, to further expand the absorption bandwidth, we cover another dielectric layer on the first absorber to make the second absorber have an increased relative absorption bandwidth of 108.27%.

Investigation of hybrid CuPc-doped ZnO/p-silicon photodiodes for photonic and electronic applications

Copper phthalocyanine (CuPc) doped zinc oxide (ZnO) interlayered Al/p-Si Schottky barrier diodes (SBDs) were systematically fabricated utilizing spin coating technique. This study was undertaken to meticulously assess the influence of varying concentrations of CuPc on the intricate electrical and photodiode characteristics of these devices. The investigation involved the characterization of the current–voltage (I–V) characteristics configured with distinct different doping concentrations of CuPc such as 0.05 wt%,1 wt%, 2 wt%, under a wide range of voltages (± 5 V) and illumination irradiances. These measurements enabled the calculation of various critical electrical variables, such as the ideality factor (n), barrier height (ΦB), series resistance (Rs), shunt resistance (Rsh), interface states density (Nss) and their response under various illumination levels (between 10 and 100 mW/cm2) and under dark condition. An increase in the reverse current as the illumination increases suggested the potential utility of these SBDs as photodiodes, photosensors, or photodetectors. Notably, the linear dynamic range (LDR), a crucial factor for image sensors which obtained around 14 for all photodiodes. The photodiodes exhibited a good rectification ratio (RR) of approximately 104. The results obtained indicate that the rectifying properties of the structures can be controlled by CuPc doping. In addition, the results indicated that the presence of CuPc significantly influenced the values of n, ΦB, Rs/Rsh, and Nss. To further analyze the devices, capacitance–voltage (C–V) and conductance–voltage (G–V) measurements were carried out to determine parameters such as diffusion potential (VD), dopant acceptor atoms concentration (NA), Fermi energy level (EF), and width of depletion layer (WD) at both 1 kHz and 1 MHz. The measurements revealed that the capacitance values were higher at low frequencies compared to high frequencies, and this behavior was attributed to Nss. In summary, this study suggests that the manufactured photodiodes have the potential to be employed as photodiodes, sensors, or detectors in optical sensing applications, and their performance can be tailored by adjusting the concentration of CuPc in the ZnO interlayered structures. The discerned outcomes revealed the substantial influence of CuPc concentration on key electrical parameters, with conspicuous trends noted in the values of n, ΦB, Rs/Rsh, and Nss. Furthermore, the observed increase in the reverse current as the illumination level increases highlights the potential utility of these SBDs as sensitive photodiodes/sensors/detectors.

ZrN structures doped with 3d transition metals: A computational investigation of main physical properties for high-temperature structural applications

Abstract In the present study, ab initio density functional theory calculations were used to assess the effect of first-row transition metals (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) on the stability of Zr0.5N0.5 nitrides. Specifically, the structural, mechanical, and electronic properties were studied to evaluate their applicability in high-temperature structural applications such as coating. The heat of formation for all X-doped Zr0.5N0.5 ternaries were found to be lower than that of the undoped Zr0.5N0.5. Specifically, Mn-doped Zr0.5N0.5 was observed to be the most thermodynamically stable structure, due to its lowest heat of formation. The density of states for both the undoped and doped Zr0.5N0.5 nitrides indicated full metallic behavior and observed that doping with 3d-transition metals reduce the density of states at the Fermi energy, thereby enhancing the electronic stability. Furthermore, mechanical stability was observed in these nitrides with increased melting temperatures expect for Zr0.5N0.5 doped Ti. Since Zr0.5N0.5 doped with X is thermodynamically, electronically, and mechanically stable, they are deemed suitable for high-temperature structural applications especially Zr0.5N0.5 doped Mn.

Interplay between magnetic gap and quasi-particle lifetime in topological insulator ferromagnet/f-wave superconductor junctions

Abstract The effect of magnetic gap and finite quasi-particle lifetime in topological insulator-based ferromagnet/f-wave superconductor (TI-based FM/f–wave SC) junctions is theoretically investigated by using the modified Blonder-Tinkham-Klapwijk (BTK) theory. Two types of pairings, f1 and f2–waves for SC, are considered. The results indicate that shortening the finite quasi-particle lifetime can lead to a transformation of energy-gap peaks into a zero-bias peak in tunneling conductance spectrum, as well as a transformation of energy-gap dips into a zero-bias dip in shot noise spectrum, ultimately resulting in the smoothing of both the zero-bias conductance peak and the zero-bias shot noise dip. An increase in magnetic gap can suppress tunneling conductance and shot noise when conventional Andreev retro-reflection dominates but enhance them when specular Andreev reflection is dominant. Both conventional Andreev retro-reflection and specular Andreev reflection can be enhanced by increasing quasi-particle lifetime. When Fermi energy equals the magnetic gap, tunneling conductance and shot noise values become zero across all energy ranges. These findings not only contribute to a better understanding of specular Andreev reflection in TI-based FM/f–wave SC junctions but also provide insights for experimentally determining the f-wave pairing symmetry.

A comprehensive quantitative DFT procedure to evaluate rate-capability and electron conduction of intercalation electrode materials: Assessment of novel Li[Mi]1/3[Mj]1/3[Mk]1/3O2 electrodes as case studies

This paper uses comprehensive approach to propose quantitative evaluations of the electrode materials’ electronic rate-capability calculated by density functional theory (GGA/GGA + U). Here, a novel approach is introduced to evaluate electrical rate-capability by calculating electronic conductivity (σ) for the case studies. Application of the evaluated materials as electrodes of Li-ion battery is taken into account. Also, thermal conductivity and Seebeck coefficient for the materials are calculated. Here, three novel alternatives for LiNi1/3Co1/3Mn1/3O2 (NCM111), in which introduced by substitution of transition metals, are LiNi1/3Mn1/3Fe1/3O2(NMF), LiMn1/3Fe1/3Co1/3O2(MFC), and LiFe1/3Co1/3Ni1/3O2(FCN). The evaluated materials are compared with each other and other relevant electrodes, based on structural, electrochemical, and electrical properties. The voltage reaction of the cathode materials is calculated by two approaches, namely internal and Fermi energy methods. According to the obtained results, MFC and NMF have superior properties on NCM. It is concluded that the NMF can be the best alternative for NCM conditionally.