Band Structure Research Articles

DFT study of gas responses to CH4, H2S, and CO on TM Atom (Sc, V, Cr, Mn)-modified HfSe2 monolayers

In this study, the adsorption of waste gases (CH4, H2S, CO) generated during the extraction, processing, and utilization of natural gas on TM atom (Sc, V, Cr, Mn)-modified HfSe2​ surfaces were analyzed using Density Functional Theory (DFT) calculations. Initially, the doping effects of the four TM atoms were examined, followed by a detailed investigation of the adsorption of these three gases in terms of adsorption energy, band structure, density of states (DOS), charge transfer, and recovery time. Among the TM atoms, Sc doping was found to be the most favorable due to its highest adsorption energy. However, in subsequent gas adsorption processes, it was observed that V and Mn-modified HfSe2 surfaces exhibited better adsorption performance for H2S and CO. Furthermore, it was discovered that at high temperatures, V-HfSe2 can function as a gas sensor for CO, while at room temperature, V-HfSe2 and Mn-HfSe2 can serve as high-precision real-time monitoring sensors for H2S and CO, respectively.

Investigation of structural, morphological, optical and electronic properties of Cu-doped PbS thin films: a comparative experimental and theoretical study

Thin film technology has emerged as a cornerstone in optoelectronics, enabling the fabrication of compact, lightweight devices with enhanced performance and efficiency through precise control of the nanoscale thicknesses of functional materials. The current study explores the impact of copper (Cu) doping (3.125%, 6.25%, and 12.5%) on lead (Pb) sites in PbS to examine the structural, morphological, electronic, optical, and thermoelectric characteristics, employing both experimental and theoretical approaches. Polycrystalline thin films of PbS are deposited by spin coating technique on glass substrates. The XRD study discloses the cubic crystal structure of pristine and Cu-doped PbS with nominal variation in d-spacing. Surface morphological investigations reveal that Cu-doping transforms the coffee beans like grains to nanoplates that significantly affect the surface homogeneity and porosity. The tuning of band structure in the visible range, 1.64–2.21 eV is witnessed in the band structure analysis. Moreover, the experimental results are complemented by a theoretical study using WIEN2k software. Theoretical study exhibits the direct bandgap nature and with the incorporation of Cu, it increases from 0.89 to 2.11 eV. The density of states spectra for Cu-doped PbS exhibits strong hybridization between p-states of Pb and S, and d-states of Cu. Optical findings demonstrate significant variations in the absorption spectrum, which result in modifications in the optical energy band gap and peculiar optical parameters of doped samples. At room temperature, the increase in electrical conductivity (σ/τ) from 0.2 × 1020 (Ω.m.s)−1 for PbS to 0.3 × 1020, 3.1 × 1020 and 7.8 × 1020 (Ω.m.s)−1, thermal conductivity from 0.25 × 1014 W m.K.s−1 to 0.30 × 1014, 2.4 × 1014 and 5.2 × 1014 W m.K.s−1 and decrease in Seebeck coefficient from 72 to 35, 13 and 8 μV/K with the inclusion of Cu up to 3.125, 6.25 and 12.5% offer the potential for advancing thermoelectric technology. This could lead to improved efficiency and practical utilization in energy harvesting and waste heat recovery.

DFT study of the crystal structure, elastic and electronic properties of the phases: Ti2InC(1-x)Nx superconductor

A systematic study was conducted to investigate the effect of substituting C by N on the crystal structure and elastic electronic properties in the Ti2InC(1-x)Nx phases using the DFT framework implemented in the CASTEP code. Initially, the crystalline structure was stabilized by geometric optimization of the Ti2InC(1-x)Nx phases. The structural properties showed that the lattice parameters a and c and, consequently, the volume decreased because of the difference between the ionic radius of C and N. According to Born's structural stability criterion, the phases with a hexagonal structure are stable for all the ranges of N content studied. Analysis of mechanical moduli shows an increase between 0.00 < x < 0.25 and a decrease for x > 0.50 in Young's modulus. At the same time, the Pugh and Poisson ratios show the phases are brittle between 0.00 < x < 0.75, ductile for x = 1.00, and all metallic, respectively. Electronic band structure calculations confirm this metallic behavior, supported by the DOS analysis. Finally, as expected, the PDOS shows an increase in the electronic states of the 2p-C (N) orbitals because of the substitution of C for N. Consequently, the density of states at the Fermi level N(EF = 0) increases as the N content rises. Finally, using the Frolich model, we observe an increase in Tc as the N content increases; as a result, the electron-phonon coupling constant values increase from 0.51 to 0.62; these values imply the phases are moderately coupled superconductors.

Enhanced terahertz ISBT in GaAsBi/AlGaAs quantum well: impact of doping modulation

One of the pivotal characteristics of quantum wells (QW) designed for applications in filters or modulators is its absorption coefficient. This study investigates the combined influence of doping and active layer thickness on the absorption coefficient in GaAsBi/AlGaAs quantum wells. The self-consistent coupling between Schrödinger and Poisson equations was employed for this purpose. A comprehensive analysis of conduction band structure, energy levels, potentials, and densities is presented. This analysis discerns the effects of doping on intersubband transitions (ISBTs) in the terahertz (THz) frequency domain. An introduction of a donor impurity into the system greatly influenced the intersubband absorption coefficient, increasing its intensity and causing the optical response to shift toward the lowest frequency. The obtained resonant peak energies, situated within the terahertz spectrum, hint at promising applications for GaAsBi-based devices within this frequency band.

Unveiling the structural and optoelectronic properties of (P, Bi, Sb)-doped GaAs by first- principles calculations

In this work, we investigate the influence of M substitutions (M = P, Bi, and Sb) on the structural, electronic, and optical properties of gallium arsenide, GaM x As1-x for x=0,0.25,0.50,0.75,1.0 using density functional theory (DFT). We have observed that the cubic symmetry of the semiconductors in conserved, and lattice constants show a linear behavior with dopant concentration, according to Vegard’s law. Specifically, the lattice constants increased for Bi and Sb dopants, whilst decreased for P dopants. Furthermore, the bulk modulus decreased with an increase in M-concentration for all M-doped systems. The energy analysis showed that the P-doped system was the most stable system. In terms of the electronic band structure, all M-doped compounds exhibited a direct electronic band gap. The P-doped system showed a wide band gap, while the Sb-doped systems displayed a narrow band gap, both compared to pristine GaAs. The Bi-doped system showed metallic-like behavior. To gain insights into the linear optical properties of the GaM x As1-x compounds, we calculated the real and imaginary parts of the dielectric function, as well as other optical parameters such as the absorption coefficient, refractive index, extinction coefficient, and reflectivity. The results showed that P doping leads to a blue-shift in the optical absorption coefficient, while Bi and Sb doping lead to a red-shift. These findings provide valuable theoretical insights for the potential application of GaM x As1-x semiconductors in photovoltaics and optoelectronic devices.

Transport of orbital currents in systems with strong intervalley coupling: The case of Kekulé distorted graphene

We show that orbital currents can describe the transport of orbital magnetic moments of Bloch states in models where the formalism based on valley current is not applicable. As a case study, we consider Kekulé-OO distorted graphene. We begin by analyzing the band structure in detail and obtain the intrinsic orbital magnetic moment operator of Bloch states for this model. Despite the simultaneous presence of time-reversal and spatial-inversion symmetries, such operator may be defined, although its expectation value at a given energy is zero. Nevertheless, its presence can be exposed by the application of an external magnetic field. We then proceed to study the transport of these quantities. In the Kekulé-OO distorted graphene model, the strong coupling between different valleys prevents the definition of a bulk valley current. However, the formalism of the orbital Hall effect together with the non-Abelian description of the magnetic moment operator can be directly applied to describe its transport in these types of models. We show that the Kekulé-OO distorted graphene model exhibits an orbital Hall insulating plateau whose height is inversely proportional to the energy band gap produced by intervalley coupling. Our results strengthen the perspective of using the orbital Hall effect formalism as a preferable alternative to the valley Hall effect approach.

Strain-induced modulation of the band structure of GaAs/GaSb/GaAs core-dual-shell nanowires

The amalgamation of high-strained core/shell geometries in nanowire (NW) heterostructures with bandgap engineering enables the systems with novel transport and optical properties. Herein, the lattice-mismatch-high construction GaAs/GaSb/GaAs core-dual-shell (CDS) NWs were grown by molecular beam epitaxy (MBE), with a focus on exploring the impact of strain on their bandgap characteristics. Interestingly, the high stain between GaSb and GaAs leads to the surface roughening that favors Stranski-Krastanov (SK) mode growth, and coherent GaSb islands on GaAs NWs form plastically relaxed mounds at the edges of the NW sidewall facets. Strain properties of GaAs/GaSb/GaAs CDS NWs have been investigated systematically by X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM), and Raman spectra. It is clearly revealed that the presence of different strains, with the strain diminished of GaSb shell layer in the large-scale NWs and amplified in the small-scale NWs. The optical properties of the GaAs/GaSb/GaAs CDS NWs were investigated by power- and temperature-dependent photoluminescence (PL) measurements, which reveal the emission properties with the exciton localization phenomenon. Our results on the unique optical properties of localized excitons in GaAs/GaSb/GaAs core-shell nanostructures open the way to the design of stable optoelectronic devices.

Multiple jets in a rotating annulus model with an imposed azimuthal magnetic field

Zonal flows driven by rotation and convection are found commonly within astrophysical and geophysical bodies. Multiple jets are most famously observed on the surface of Jupiter, with prograde and retrograde zonal flows making up part of its banded structure of zones and belts. Non-magnetic studies of convection in a rotating annulus model have previously been shown to produce multiple jet structures, similar to those observed in atmospheres of giant planets such as Jupiter. These giant planets have strong magnetic fields which impact on convection in the electrically conducting regions of their atmospheres. Therefore the effect of a magnetic field on the multiple jet solutions of the annulus model is of astrophysical interest. In this work we impose a uniform azimuthal magnetic field to the annulus model and vary its strength and other control parameters to determine the parameter space where multiple jets exist. Zonal flows and multiple jet solutions are found at weak magnetic field strength and, indeed, the magnetic field can promote the production of these features. Simulations with a weak magnetic field or no magnetic field are also found to match well with the Rhines scaling theory. For cases with multiple jets, a strong inertial force must be present, combined with either a weak Lorentz force, or a Lorentz force entering the main balance with increased contributions from the viscous force. At strong magnetic field strengths two regimes are found. For weak magnetic diffusion zonal flows can be retained, albeit without the multiple jet structure. For larger magnetic diffusion non-axisymmetric solutions without clear bands are found. In these regimes, the Lorentz force appears in the primary balance of forces and zonal flows are only retained at strong driving when inertia is able to also enter the balance at leading order.

A systematic DFT study of the structural, electronic and magnetic properties of 3d transition metal based double perovskites Rb2MCl6 (M = V, Cr, Mn)

Transition-metal-based halide double perovskites constitute a new fascinating playground for investigating the deep relationship between the crystal structure, unique physical properties and their promising applications. Among these halides, Rb2MCl6 are attractive compounds since they show ferromagnetic, half-metallic (HM) and semiconductor natures due to the M-site substitution effect. In this work, we have studied the structural, thermodynamic, magnetic and electronic properties of perovskites Rb2MCl6 (M = V, Cr, Mn). Theoretically, the current investigations have relied heavily on Wien2k computational code, which exploits the density functional theory (DFT) based on generalized gradient approximation (GGA). Herein, we analyzed the effect of M-3d on the core physical properties of Rb2MCl6. We found that all Rb2MCl6 compounds are stable and crystallize in the face-centered cubic (fcc; Fm-3 m) structure. The electronic band structures and density of states indicate that Rb2MCl6 compounds exhibit HM nature for (M = V and Cr), and semiconductor behavior for (M = Mn). The direct band-gap for HM cases is found to be in the spin-down with 2.128 eV (M = V) and 2.111 eV (M = Cr), whereas (M = Mn)-based semiconductor compound shows a band-gap of 1.264 eV in spin-up and 1.701 eV in spin-down. The magnetic properties confirm that perovskites Rb2MCl6 are ferromagnetic (FM) materials with an integer total magnetic moment of 1.0 µB, 2.0 µB and 3.0 µB, respectively, in good agreement with the expected high-spin state of unpaired electrons on the M-3d ions. The above results reveal that the Rb2MCl6 perovskites are reliable inorganic materials and candidates for spintronics and optoelectronics applications.

Heteroepitaxial MOF-on-MOF Photocatalyst for Solar-Driven Water Splitting.

Assembly of different metal-organic frameworks (MOFs) into hybrid MOF-on-MOF heterostructures has been established as a promising approach to develop synergistic performances for a variety of applications. Here, we explore the performance of a MOF-on-MOF heterostructure by epitaxial growth of MIL-88B(Fe) onto UiO-66(Zr)-NH2 nanoparticles. The face-selective design and appropriate energy band structure alignment of the selected MOF constituents have permitted its application as an active heterogeneous photocatalyst for solar-driven water splitting. The composite achieves apparent quantum yields for photocatalytic overall water splitting at 400 and 450 nm of about 0.9%, values that compare much favorably with previous analogous reports. Understanding of this high activity has been gained by spectroscopic and electrochemical characterization together with scanning transmission and transmission electron microscopy (STEM, TEM) measurements. This study exemplifies the possibility of developing a MOF-on-MOF heterostructure that operates under a Z-scheme mechanism and exhibits outstanding activity toward photocatalytic water splitting under solar light.

Constructing ZnIn2S4@WO3·H2O Z-type heterojunction to boost photocatalytic efficiency under visible-light irradiation

In this paper, hexagonal ZnIn2S4 nanoflowers were grown in situ on tetragonal WO3·H2O nanosheets, yielding a compact ZnIn2S4@WO3·H2O (ZIS@WO) core-shell heterojunction. The formation of the ZIS@WO heterojunction was optimized by meticulously adjusting the quantity of WO3·H2O nanosheets incorporated. The crystal structure and microstructure of ZIS@WO were comprehensively examined using XRD, TEM and EDS analyses. The photocatalytic properties of ZIS@WO heterojunctions were evaluated through the degradation of organic pollutants under visible light irradiation. The results demonstrated a marked enhancement in photocatalytic efficiency for the ZIS@WO heterojunction. Further investigation into the separation and transport of photogenerated carriers were performed using PL spectroscopy and photoelectrochemical measurement. Compared to the individual components of ZnIn2S4 nanoflowers and WO3·H2O nanosheets, the ZIS@WO heterojunction creates an internal electric field at the interface, along with a compact core-shell configuration. This internal electric field, in conjunction with the band structure of the heterojunction, effectively accelerates the separation of photogenerated electrons and holes. Additionally, a comprehensive analysis of the photocatalytic degradation mechanisms were presented, elucidating the intricate processes.

Sulfur-doped Bi2O2CO3 nanosheet for enhanced visible-light-driven photocatalytic CO2 reduction to CO with ultra-high selectivity.

The photocatalytic reduction of carbon dioxide (CO2) has emerged as a compelling strategy for the conversion of renewable energy. However, the expeditious recombination of photogenerated charge carriers and the inadequate light absorption capabilities are currently predominant challenges. Herein, we developed a facile hydrothermal approach to synthesize a sulfur doped Bi2O2CO3 nanosheet with a tunable energy band structure designed to enhance visible light absorption. Our findings indicate that the incorporation of sulfur into the catalytic sites induces an electron sink effect, significantly improving the separation efficiency of photogenerated charge carriers. Consequently, this sulfur-doped Bi2O2CO3 catalyst exhibits a remarkable carbon monoxide (CO) yield of 16.64 μmol gcat-1 h-1 with nearly 100 % selectivity under illumination ranging from 420 to 780 nm. Through in-situ characterization techniques and theoretical calculations, it was revealed that sulfur-coordinated bismuth sites greatly enhance CO2 adsorption and decrease the energy barrier for critical intermediates formation (*COOH), thus selectively driving the reaction towards CO production. This work not only advances our understanding of mechanisms underlying photocatalytic reduction of CO2 on sulfur-doped bismuth-based catalysts but also sets a precedent for developing sophisticated photocatalytic systems for enhanced photoreduction reactions.

Elastic-acoustic, optical and thermoelectric investigation of Cu6AsS5X (X= Br, I) for renewable energy applications

First-principles computations examine the structure, optoelectronic, elastic-acoustic, and thermoelectric characteristics of Cu6AsS5X (X = Br, I). The renowned Perdew – Burke – Ernzerhoff generalized gradient approximation (PBEsol–GGA) was employed to compute the physical and elastic parameters; however, the energy band structure of Cu6AsS5Br and Cu6AsS5I has been more precisely determined by employing the Trans and Blaha technique of the modified Becke-Johnson (TB–mBJ) potential. The lattice constants of Cu6AsS5Br and Cu6AsS5I in the cubic structure increase from 10.24 Å to 10.27 Å as a consequence of an increase in atomic number (ionic size). Several properties are extracted from the computed density of state (DOS) and band structure (BS). The computed values for the gap between the valence and conduction bands indicate that the compounds are semiconducting. These compounds' prominent absorption peaks in the UV energy range suggest that argyrodites can be utilized for optoelectronic (OE) devices operating in this spectral region. The cubic compounds (C11, C12, and C44) elastics constants, as well as different parameters like Kleinman's parameters ζ, Hardness (H), melting temperature (Tm), Lame's constant, Zener anisotropy (A), acoustic behavior and its isotropy, and Poisson ratios (ʋ) are calculated. Furthermore, the thermoelectric properties have been calculated using the BoltzTrap package integrated into WIEN2K. The positive Seebeck coefficient (S), increased electrical conductivity (σ) and low thermal conductivity (k) indicates p-type semiconductors. These compounds' greater Figure of merit (ZT) shows their potential candidacy for thermoelectric applications

Constructed Mott–Schottky Heterostructure Catalyst to Trigger Interface Disturbance and Manipulate Redox Kinetics in Li-O2 Battery

HighlightsA carbon free self supported Mott-Schottky heterostructure was constructed as an efficient cathode catalyst for lithium oxygen batteries, achieving homogeneous contact between the two materials for strong interfacial interactions.The heterostructure triggered interfacial perturbations and band structure changes, which accelerated oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) kinetics, resulting in an extremely long cycle life of 800 cycles and an extremely low overpotential of 0.73 V.Combined with advanced characterization techniques and density functional theory calculations, the underlying mechanism behind the boosted ORR/OER activities and the electrocatalytic mechanism were revealed.

The synergistic effect of Cd-doped and S-vacancies in CdxZn1-xIn2S4 2D nanosheets for high-performance triethylamine sensing

Ternary metal sulfides with suitable band gaps, high physicochemical stability, and unique two-dimensional (2D) nanostructures are expected to be the next-generation high-performance gas sensors following the MOS type. Doping engineering is utilized as an effective strategy to improve the semiconductor surface activity and enhance its gas-sensitive properties. In this paper, the energy band structure and surface chemical oxygen of ZnIn2S4 (ZIS) materials was tuned by selectively introducing substitutional Cd to replace the Zn sites in ZIS crystals. Meanwhile, the introduction of Cd-ions brings more abundant S vacancy defects, enhances the acid-base interactions at the interface, and pushes the extent of surface redox reactions. In addition, by combining the strong adsorption of ZIS to triethylamine, the CdxZn1-xIn2S4 nanosheets achieved highly improved sensing properties, including better response (63.38–100 ppm), enhanced selectivity (STEA/sother = 12.9), and accelerated response/recovery (4 s/32 s). The results confirm the feasibility of developing low-cost, high-performance 2D metal sulfide gas sensing materials through rational structural design and optimization.

Direct observation of the electronic structure and many-body interactions of low-mobility carriers in perylene diimide derivative

Despite the rapid progresses in the field of organic semiconductors, aided by the development of high-mobility organic materials, their high carrier mobilities are often unipolar, being sufficiently high only for either electrons or holes. Yet, the basic mechanisms underlying such significant mobility asymmetry largely remains elusive. We perform angle-resolved photoelectron spectroscopy to reveal the occupied band structures and the many-body interactions for low-mobility hole carriers in a typical n-type semiconductor perylene diimide derivative. The band dispersion exhibits strong renormalization to the calculated non-interacting electronic structure. The analysis including many-body interactions elucidate that the significant mass enhancement can be understood in terms of strong charge–phonon coupling, leading to an important mechanism of polaron band transport of low intrinsic carrier mobility in organic semiconductors.

Ab initio Investigation of quasi-one-dimensional ternary chalcogenides Sr2ZnX3 (X = S, Se, Te) for efficient photovoltaic and thermoelectric applications

The quest for sustainable and renewable energy sources has become a vital global mission. Transition metal chalcogenide materials have garnered significant attention due to their unique low-dimensional physical properties. In this work, we explore the impact of ionic radius in modulating the physical properties of ternary chalcogenides by calculating structural, electronic, optical, and thermoelectric properties of Sr2ZnX3 (X = S, Se, Te) materials using first-principles density functional theory (DFT) as implemented in the WIEN2k program. To evaluate the effect of ionic radius, two novel semiconductors Sr2ZnSe3 and Sr2ZnTe3, were constructed using similar isostructural material Sr2ZnS3. Further optimized structure reveals that the corner-sharing ZnX4 tetrahedra extended along the b-axis confirms the quasi-one-dimensional (Q1D) nature of Sr2ZnX3 materials. Band structure analysis revealed a wide direct bandgap nature with the values of Sr2ZnS3 (3.4 eV), Sr2ZnSe3 (2.8 eV) and Sr2ZnTe3 (1.75 eV), respectively. The lower effective mass of electrons and holes suggests higher carrier mobility and charge recombination rates, vital for photovoltaic applications. The optical properties of the materials are studied in the energy range of 0–10 eV (IR–Vis–UV region). We found that Sr2ZnTe3 material exhibits higher values of dielectric function, absorption coefficient (α≈106 cm−1), refractive index, and lower reflectivity, which indicates its suitability for photovoltaic application. Thermoelectric properties are crucial for assessing material utility in thermoelectric applications, and the study revealed substantial values of the Seebeck coefficient, electrical conductivity, figure of merit (ZT) greater than 2, power factor, and lower electronic thermal conductivity. The studied properties signify Sr2ZnX3 materials as potential candidates for light-emitting semiconductors and thermoelectric applications.

Theoretical study on the effect of shear deformation on WSe2 as a cathode material for calcium ion batteries

AbstractIn this paper, the first‐principles method is used to calculate the electronic structure of the intrinsic WSe2 system and the Ca adsorbed WSe2 system under shear deformation, and the diffusion barrier of Ca on WSe2 is studied in depth. The results show that shear deformation can effectively reduce the band gap of WSe2 system, and shear deformation can easily lead to the transition from semiconductor properties to metal properties. The adsorption of Ca leads to the change of the band structure of WSe2. The contribution of Ca‐d electrons leads to an increase in the peak in the range of 3–6 eV. The shear deformation reduces the diffusion barrier of Ca on the WSe2 surface. This paper provides an improvement method for the application of WSe2 in the field of battery.

Tailoring body center tetragonal allotropes Cx (x = 8, 12, 16, 20) with C(sp3) and hybrid C(sp3)/C(sp2): Crystal chemistry and ab initio investigations of the physical properties

Based on literature tetragonal ths topology C8 characterized by trigonal C(sp2), selective insertions of carbon induce large structural changes leading to C(sp3) C12 with dia topology after geometry optimizations to ground state structure using calculations within the quantum density functional theory DFT. Further crystal engineering operated on C12 lead to complete the series with novel C16 and C20. Such allotropes respectively characterized by ene (C=C) and propadiene (C=C=C) -like units beside C4 tetrahedra reveal hybrid C(sp3)/C(sp2) with complex stc topology. Alike ths C8, all three allotropes (C12, C16, and C20) identified in high symmetry I41/amd (No. 141) space group are cohesive with larger magnitude for C12 than for ths C8 and close energies for C16 and C20. Mechanical properties show diamond-like Vickers hardness HV for C12 (HV = 95 GPa) and smaller magnitudes for mixed C(sp3)/C(sp2) C16 (HV = 26 GPa) and C20 (HV = 47 GPa), noting that C8 with C(sp2) was found with the largest compressibility with HV = 19 GPa. Dynamically, all allotropes are stable from positive phonon acoustic and optic frequencies with the largest frequency magnitudes for C16 and C20 corresponding to CC and C=C=C vibrations respectively. Thermodynamically, the temperature changes of the specific heat CV show close agreement with diamond experimental values for C12 and larger magnitudes for the three other allotropes. Electronic band structure analyses reveal conductive C8 and C16, insulating C12 with a large band gap close to diamond's and semi-conducting C20 with small band gap.

Molecular beam epitaxy growth and doping modulation of topological semimetal NiTe2

In this study, high-quality thin films of the topological semimetal phase NiTe2 were prepared using the molecular beam epitaxy technique, confirmed through x-ray diffraction with pronounced Laue oscillations. Electrical transport experiments reveal that thick films have properties similar to bulk materials. By employing co-deposition, we introduced either magnetic or non-magnetic elements during the growth of thinner films, significantly altering their electrical properties. Notably, the magnetic element Cr induces long-range ferromagnetic ordering, leading to the observation of a significant anomalous Hall effect in NiTe2 thin films. The Hall conductivity remains nearly constant well below the Curie temperature, indicating the correlation with the intrinsic topological nature of the band structure. Theoretical first principles band calculations support the generation of the Weyl semimetal state in the material through magnetic doping. These findings pave the way for exploring more magnetic Weyl semimetals and related low-dimensional quantum devices based on topological semimetals.