Features Of Electronic Structure Research Articles

Ultra-conductive Se-terminated MXene Nb2CSe2via one-step synthesis for flexible fast-charging batteries

Transition-metal carbides and/or nitrides (MXenes) with versatile surface functional groups have captured considerable attention for fast-charging energy storage owing to their adjustable electronic structure and surface characteristics. However, conventional MXenes might be hampered by the complex preparation process and the limited conductivity due to the O-containing surface groups. Herein, the novel Se-terminated niobium carbide MXene (Nb2CSe2) with a “TMD+MXene”-like structure was successfully synthesized through a one-step “vapor-active” method, which could largely simplify the preparation with no need for acid etching, and improve the yield up to ∼99 wt.%. Nb2CSe2 exhibits high conductivity (7.14 × 104 S m−1) over 2000 times higher than the conventional MXene Nb2CTx (T = O/OH/F). Nb2CSe2 delivers a superior high-rate capacity of 270 mAh g−1 at 10 C and 170 mAh g−1 at 50 C, outperforming most of the reported MXenes-based materials (generally < 200 mAh g−1 at 10 C). It also shows a long cycling lifespan of over 6,500 cycles at 25 C without distinct decay. Moreover, the as-obtained flexible Nb2CSe2/CNTs paper retains stable conductivity when bending and spreading over 10,000 times. The one-step method in this work to construct the ordered chalcogen terminations may break new ground on the rational design of MXenes-based electrodes toward fast-charging energy storage.

Thermodynamics and electronic structure characteristics of MFe2O4 with different spinel structures: A first-principles study

In recent years, spinel ferrites with chemical formula MFe2O4, have attracted much attention due to their impressive photocatalytic and electrocatalytic performances, which are significantly influenced by their spinel structures. However, it is still a big challenge to distinguish or predict spinel structures for spinel ferrites. As an attempt to address this issue, this paper presents a first-principles study of the thermodynamics and electronic structures for six spinel ferrites with different spinel structures. The configurational free energy of these spinel ferrites at different inversion degrees is calculated to determine the equilibrium inversion degree for each spinel, which successfully predicts the spinel structure type of these spinel ferrites. The partial density of states is obtained for six spinel ferrites assuming they are normal or inverse spinels. The electronic states close to the Fermi energy of each spinel ferrite are carefully examined, showing that normal spinels have weak interactions between M and Fe states, while strong interactions exist in mixed or inverse spinels. Our results offer an insightful understanding of different spinel structures, and provide a reliable approach to determine the spinel structure of spinel ferrites.

Machine Learning Based Electronic Structure Predictors in Single-Atom Alloys: A Model Study of CO Kink-Site Adsorption across Transition Metal Substrates

This work reports on a comprehensive analysis of the predictive capacity and underlying physicochemical trends provided by d-band based electronic structure features as applied to single-atom alloys (SAAs). Taking CO adsorption energies at kink sites as a model framework, SAA adsorption trends are examined across a range of substrates with vastly differing intrinsic CO adsorption trends. Through this approach, it is demonstrated that SAA adsorption properties can be highly transferable, often displaying atom-like behavior independent of the host substrate, particularly in groups 6 through 12 of the periodic table. The predictability of such SAA behavior is found, however, to be highly qualitative for single d-band based electronic structure features. Nevertheless, it is shown that predictive capacity can be greatly improved through the creation of a feature space comprised of as few as 8 electronic structure features. Intriguingly, following the framework of Hammer and Nørskov, the machine learning accuracy of d-band based electronic structure features is shown to be sensitive to the atomic configuration diversity present in the training ensemble with model accuracy systematically improving through restrictions in the configurational space. More directly, it is shown that elements to the far left of the transition metal block such as Zr and Hf may exhibit CO binding properties comparable to Cu in the CO2 reduction reaction. However, impurities from groups 6–10 are demonstrated to overbind in a highly transferable manner in line with established pure substrate trends and are likely to act as unwanted posing species concerning CO and the overall CO2 reduction reaction. The results of this work broadly lay out the predictive capabilities of d-band features as applied to SAAs, as well as their propensity for exhibiting transferable binding properties among d-band substrates.

Electronic structure and transport properties of novel arsenene and its analogs from first-principles calculations

The electronic structure, dynamical stability, and carrier transport characteristics of monolayer P2/m-As (novel arsenene) of the third novel crystalline Pnm21-As, and its analogs P2/m-P and P2/m-Sb (novel phosphorene and antimonene) have been systematically studied by first-principles calculations based on density functional theory (DFT). The research results indicate that all three materials are dynamical stable and all are semiconductors with indirect band gaps. Significantly, we find that strain and electric fields can effectively adjust the band gaps and enable the materials to convert from indirect gap to direct gap. This indicates that the materials can be used for optoelectronic applications. Furthermore, we use the deformation potential method to study the differences in carrier mobility and find that their mobility reaches up to the order of 103 cm2 V−1 s−1 with high directional anisotropy and asymmetry between electrons and holes. Our research will provide new insights and ideas for developing the electronic properties of two-dimensional quantum materials.

Cubic-type Heusler compound Mn2FeGa thin film with strain-induced large perpendicular magnetic anisotropy

This study reports the development of ferrimagnetic cubic Heusler compound ${\mathrm{Mn}}_{2}{\mathrm{Fe}}_{x}\mathrm{Ga}$ (MFG) thin films with large perpendicular magnetic anisotropy (PMA). By growing MFG on a Cr buffer layer, a cubic ${\mathrm{X}}_{\mathrm{a}}$ phase with a tetragonal distortion $c/a\ensuremath{\approx}1.04$ induced by the buffer layer was obtained in the range of $x=1.0--1.3$, leading to large PMA which exceeds $0.75\phantom{\rule{4pt}{0ex}}\mathrm{MJ}\phantom{\rule{0.16em}{0ex}}{\mathrm{m}}^{\ensuremath{-}3}$ in stoichiometric ${\mathrm{Mn}}_{2}\mathrm{FeGa}$ $(x=1)$. Synchrotron M\"ossbauer spectroscopy revealed that these cubic MFG thin films show good chemical ordering close to the ${\mathrm{X}}_{\mathrm{a}}$-ordered state. First-principles calculations demonstrated that, in ${\mathrm{X}}_{\mathrm{a}}$-ordered cubic MFG, the characteristic electronic structure of Fe around the Fermi level causes a large uniaxial magnetocrystalline anisotropy under the tetragonal strain consistent with experiment. The half-metallic-like band structure of cubic MFG was also shown to be preserved under the strain. Cubic ${\mathrm{Mn}}_{2}\mathrm{FeGa}$ with its small saturation magnetization, large PMA, and possibility of being highly spin polarized make this material an ideal candidate for the development of magnetic random-access memory and other spintronic devices.

Copper-catalyzed asymmetric C(sp3)-H cyanoalkylation of glycine derivatives and peptides

Alkylnitriles play important roles in many fields because of their unique electronic properties and structural characteristics. Incorporating cyanoalkyl with characteristic spectroscopy and reactivity properties into amino acids and peptides is of special interest for potential imaging and therapeutic purposes. Here, we report a copper-catalyzed asymmetric cyanoalkylation of C(sp3)-H. In the reactions, glycine derivatives can effectively couple with various cycloalkanone oxime esters with high enantioselectivities, and the reaction can be applied to the late-stage modification of peptides with good yields and excellent stereoselectivities, which is useful for modern peptide synthesis and drug discovery. The mechanistic studies show that the in situ formed copper complex by the coordination of glycine derivatives and chiral phosphine Cu catalyst can not only mediate the single electronic reduction of cycloalkanone oxime ester but also control the stereoselectivity of the cyanoalkylation reaction.

Diversifying the functions of heme proteins with non-porphyrin cofactors

Heme proteins perform diverse biochemical functions using a single iron porphyrin cofactor. This versatility makes them attractive platforms for the development of new functional proteins. While directed evolution and metal substitution have expanded the properties, reactivity, and applications of heme proteins, the incorporation of porphyrin analogs remains an underexplored approach. This review discusses the replacement of heme with non-porphyrin cofactors, such as porphycene, corrole, tetradehydrocorrin, phthalocyanine, and salophen, and the attendant properties of these conjugates. While structurally similar, each ligand exhibits distinct optical and redox properties, as well as unique chemical reactivity. These hybrids serve as model systems to elucidate the effects of the protein environment on the electronic structure, redox potentials, optical properties, or other features of the porphyrin analog. Protein encapsulation can confer distinct chemical reactivity or selectivity of artificial metalloenzymes that cannot be achieved with the small molecule catalyst alone. Additionally, these conjugates can interfere with heme acquisition and uptake in pathogenic bacteria, providing an inroad to innovative antibiotic strategies. Together, these examples illustrate the diverse functionality that can be achieved by cofactor substitution. The further expansion of this approach will access unexplored chemical space, enabling the development of superior catalysts and the creation of heme proteins with emergent properties.

Iterative cluster expansion approach for predicting the structure evolution of mixed Ruddelsden-Popper oxides La2−xSrxNi1−yFeyO4±δ

Layered perovskites viz. Ruddlesden-Popper (RP) compounds have attracted a significant research interest lately due to their superior electrocatalytic activities, on top of their rich physics. Although the versatility of their compositional space is the key to tune their stability and applicability, its complexity also makes the understanding and design of new functional RP-based materials difficult. Herein by parameterizing a cluster expansion model Hamiltonian with density-functional inputs, we have successfully scanned over the complex configurational space of an RP phase, taking ${\mathrm{La}}_{2\ensuremath{-}x}{\mathrm{Sr}}_{x}{\mathrm{Ni}}_{1\ensuremath{-}y}{\mathrm{Fe}}_{y}{\mathrm{O}}_{4\ifmmode\pm\else\textpm\fi{}\ensuremath{\delta}}$ as an example. This surrogate model is then used to predict the energies of unknown compositions and performing Metropolis Monte Carlo sampling for finding the ground-state structures. By analyzing these stable configurations at different $x, y$'s, and $\ensuremath{\delta}$=0, 0.125, we found that apical vacancies in the rock-salt layer are more favorable due to lesser steric forces but changes in $A$-site oxidation state due to Sr substitution can facilitate equatorial O-vacancy formation even in the perovskite layers. Our results uncover the structural evolution of RP oxides with increasing $A$-site (Sr) and $B$-site (Fe) substitutions. We find that a critical Sr concentration is required to stabilize Fe in these systems. With increasing Sr concentration, the $A$-site charge state changes gradually from ${\mathrm{La}}^{+3}$ to ${\mathrm{Sr}}^{+2}$, which facilitates both O-vacancy formation and stabilization of the $B$-site dopants. The findings further highlight the effects of configurational changes for the same composition on electronic structure. Thus, our work clearly demonstrates the importance of exploring configurational space of these complex oxides when using electronic-structure features as descriptors of their catalytic and other functional properties.

Electronic structure studies of RbLn2Fe4As4O2 (Ln = Sm, Tb, Dy and Ho) compounds

We report a comprehensive density functional theory based first principles studies on newly discovered iron-based RbLn2Fe4As4O2 (Ln = Sm, Tb, Dy, Ho) superconducting compounds. A dominant Fe-d state, along with small arsenic state contribution is found in the low energy regime of all the four compounds, that constitutes conducting Fe-As layer. Orbital selective evolution of electronic structure is evident in hybrid RbLn2Fe4As4O2 compounds under the effect of chemical pressures induced by various lanthanide substitutions, and moderate on-site electron correlation. The characteristic electronic structure with multi-orbital derived multi-band nature undergoes an orbital-selective evolution. In all the four compounds, an orbital selective Lifshitz transition as well as an orbital-selective bandwidth renormalization is predicted due to on-site electron correlation. The calculated Fermi surfaces show evidence of bilayer splitting due to the interlayer inter-orbital interaction between the two Fe-As layers in a bilayer block. The splitting is found to be minimum along the Brillouin zone centre to the corner and is maximum along the zone centre to (π,0) direction. The largest significant effect due to spin-orbit coupling is the splitting of dxz and dyz derived bands above the Fermi level. The size of spin-orbit coupling is found to be consistent with earlier theoretical calculations on 122 materials. Splitting increases with substitutions of lanthanides in decreasing order of radii. Spin-orbit coupling influences the size of the Fermi radii and thus likely to influence nesting conditions and superconductivity as well. Predictions on possible pairing symmetry based on orbital characters of the Fermi surfaces together with qualitative estimation of nesting conditions for Fermi pockets are provided. The calculated large Fe-As hopping amplitudes based on 32-band Wannier function tight-binding Hamiltonian indicates that electrons mainly hop through As atoms.

TiO2 nanotube/ZnIn2S4 nanoflower composite with step-scheme heterojunction for efficient photocatalytic H2O2 production and organic dye degradation

The intellectual design of photocatalysts to advance important photocatalytic goals such as pollutant degradation and hydrogen peroxide production is challenging. In the present work, a novel TiO2 NT/ZIS heterojunction photocatalyst was synthesized by a hydrothermal method and applied for photocatalytic RhB degradation and H2O2 generation. Prepared materials were characterized by different techniques concerning structural, optical, morphological, and electrochemical properties. At the same time, the electronic-structural features and photocatalytic mechanism were profoundly investigated by combining Tauc plots, Mott-Schottky curves, XPS analysis, and scavenging test results. The TiO2 NT/ZIS heterojunction displayed the best activity in H2O2 generation of 9.78 mmol/L after 30 min, which was about 5.1, 2.1, and 1.8 times higher than those of pure P25, TiO2 NT, and ZIS samples, respectively. In addition, the RhB degradation efficiency reached 90.2% on TiO2 NT/ZIS nanocomposite after 120 min, while 18.2%, 37.4%, and 38.6% on pure P25, TiO2 NT, and ZIS, respectively. An S-scheme mechanism was suggested to model and interpret the improved photocatalytic performance of the TiO2 NT/ZIS heterojunction composite. This work provides guidance for the design, development, and application of heterostructure photocatalysts in H2O2 production.

Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

Density functional theory (DFT) computing was used in this study to examine the feasibility for detecting the interaction of nitrogen (Ochra@AlN...N), oxygen (Ochra@AlN...O), and chlorine (Ochra@AlN...Cl) with the surface of an aluminum nitride (Al12N12) nanocluster. The DFT/PBE0-D3/aug-cc-pVDZ approach was heavily utilised in the computations of the quantum electronic structural characteristics, interaction energies, and sensing parameters. Fascinatingly, the results showed that Ochra@AlN...O, with a value of 2.04 eV, possessed a higher energy gap, making it the most stable among the spatial orientations. Meanwhile, Ochra@AlN...Cl had the lowest energy gap of 1.55 eV, making it the least stable and more reactive compound. More so, the natural bond analysis (NBO) analysis indicated that Ochra@AlN...O has the highest energy of perturbation among adsorption atoms. However, a decrement was observed in the energy value for Ochra@AlN...Cl, Ochra@AlN...N, and Ochra@AlN...O with energy values of 1.55, 1.82, and 2.04 eV, respectively, compared to the energy gap value of 2.37 eV of the Al12N12 nanocluster. Also, the adsorption study showed that Ochra@AlN...O interaction had the greatest negative adsorption energy of -2.466 eV and thus, possesses the fastest recovery time of 3.3E-158 s. The recovery time for Ochra@AlN...N was 1.6E-156 s, and the least responsive was Ochra@AlN...Cl with a recovery time of 1.94E-86. Ochra@AlN...Cl indicated the fastest response with a time of 1.616 s, followed by 1.757 s for Ochra@AlN...N, and the least responsive was Ochra@AlN...O with 1.881 s. Thus, it can be inferred that Ochra@AlN...O is the most preferred spatial orientation and interaction site of ochratoxin upon interaction with the AlN surface due to its high adsorption energy, stability, perturbation energy, and recovery time. Using the aforementioned method, this study provides valuable insights into the interactions of Ochra with the AlN surface and its potential as a sensing material.

Spectroscopic constants and transition properties on the singlet states of van der Waals molecules Cd-RG(RG = He,Ne,Ar,Kr,Xe,Rn)

By using CCSD(T) and EOM-CCSD methods together with quasirelativistic energy-consistent small-core pseudopotentials and large atom-centered basis sets as well as bond functions, the potential energy curves (PECs) for the ground state and several low-lying singlet excited states of the van der Waals molecular systems between cadmium atom interacting with RG atoms (RG = He, Ne, Ar, Kr, Xe and Rn) are obtained. The dispersion coefficients of ground state for Cd-RG have been computed. And the spectroscopic constants of the bound states of Cd-RG molecules have been calculated, the spectroscopic constants of ground state and C1Π state of Cd-RG complexes are in reasonable agreement with the available theoretical and experimental results; the vertical excitation energies of singlet low-lying excited states are also obtained. And the transition dipole moments (TDMs) of (3)1Σ+-X1Σ+ and (4)1Σ+-X1Σ+ transitions are discussed, which would be helpful to understand the transition properties of Cd-RG complex. Furthermore, frequencies of vibrational transitions, rotational constants, Franck-Condon factors (FCFs) of C1Π-X1Σ+ transition and oscillator strengths of Cd-RG have also been acquired. The present work would be of value to understand on the electronically excited states of Cd-RG molecule, especially the electronic structure and spectroscopic characteristics of the singlet excited states.

A first principles study on electronic structure, magnetic and optical characteristics of Se doped CoNiFe2O4 spinel ferrites

Employing first principles calculations within the Density Functional Theory, the influence of Se dopants on electronic structure, magnetic and optical characteristics of CoNiFe2O4 (CNFO) spinel ferrites (SFs) is elucidated. The role of Se dopants replacing the O atoms in the supercell is revealed by means of spin-asymmetric density of states, magnetic moment, and optical spectra. The findings suggest that electronic structure, magnetism and optical properties are determined by both Se content and atomic arrangment due to doping sites. It is shown that the energy band gap declines with increasing Se concentration and that, based on site occupation, a half metallic characteristic can be achieved. An appreciable spin polarization and relevant data on optical characteristics demonstrate that Se doped CNFO SFs are promising candidates for prospective spin dependent applications and visible light photocatalysis.

Development of Technology for Obtaining Nanosized Heterostructured Films by Ion-Plasma Deposition

The study of films containing narrow-gap semiconductors is a very promising field related to the production of thermal sensors. In this work, we consider the possibility of obtaining the film coatings from silicides of Ba, Na, Ni, Co, Pd, Mn, and P and BaTiO3 using ionplasma methods. The production of film coatings from metal silicides and BaTiO3 on the surface of crystalline silicon and mica and their electronic and X-ray structural characteristics are studied. The dependence of the properties of film coatings on the conditions of the film deposition is determined.

Spectral (vibrational, fluorescence), electronic features and molecular docking studies of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1,2,4] triazole using experimental and DFT methods

This study examine the experimental and computational properties of 3-(5‑chloro-benzofuran-3-ylmethyl)-5-(4‑methoxy-phenyl)-4H-[1,2,4] triazole (CBT) based on the density functional theory (DFT). All the computational calculations for the investigated structure were carried out at the theoretical level B3LYP/6–311++G (d, p). The experimental and computational infrared spectra of the molecule were investigated, and complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, Additionally, these compounds' solvatochromic behavior has been inspected, and values of the excited-state dipole moment are higher than the ground state for CBT and it is more polar in the excited state than in the ground state. Along with these studies, we have also conducted electronic structure characteristics. The energy gap of CBT was computed from Frontier Molecular Orbital (FMO) and it was observed at 4.91 eV Molecular Electrostatic Potential (MEP) gives the information about the charge distribution on the molecule, and Fukui function analyses have supported to find out the electronic properties of the molecule. Drug likeness studies shows that, HBA and HBD results are 4 and 1, respectively and these were agreed with the standard values. Molecular docking analysis has been conducted against inflammation species such as COX-2, α-Glucosidase, p38α MAP kinase, and EGFR with CBT. These results show good inhibitory activity against COX-2 receptor.

Nickel-Cobalt-Iron Ternary Layered Double Hydroxide Nanoarrays for Superior Performance of Electrocatalytic Water Splitting

The design of high-performance and low-cost oxygen evolution reaction (OER) electrocatalysts is crucial for environment friendly hydrogen production. Some transition metals have been proven to be good substitutes for noble metals due to their unique electronic structural characteristics and good electrocatalytic performances, with examples including nickel and cobalt, which are usually used to prepare OER electrocatalysts. In this work, we synthesized three-dimensional Ni-Co-Fe ternary layered double hydroxide nanosheet array electrocatalysts via hydrothermal process. Iron element was introduced into the Ni-Co based hydroxide. The ternary layered double hydroxide has a nanoarrays microstructure. Theoretical analysis confirms that by adjusting the ratio of Ni/Co/Fe, the microstructure of the catalyst changes significantly. Attributed to the special nanostructure, the catalysts show superior catalytic activities in oxygen evolution reaction (OER). The results show that a small overpotential of 222 mV at the current density of 20 mA·cm−2 for the OER in 1.0 M KOH is acquired. A small Tafel slope of 61.22 mVdec−1 and a maximum specific capacitance of 239 Fg−1 are also obtained.

Zn vacancy-tailoring mediated ZnIn2S4 nanosheets with accelerated orderly charge flow for boosting photocatalytic hydrogen evolution

Defect engineering is one of the most effective ways to accelerate charge transfer, and thus to boost the H2 evolution of photocatalyst. However, this strategy remains a challenge for the precise control of defect structures to realize the orderly charge transfer in photocatalyst. Herein, ZnIn2S4 nanosheets with controlled Zn vacancies were designed, where the conduction band structure and localized charge density of ZnIn2S4 were optimized. The promoted conduction band property enables photoexcited charges to be captured in the defect centers, which leads to the orderly charge flow. The reconstituted surface microenvironment provides a powerful driving force for H2-evolution reaction. These favorable conditions contribute to an improved photocatalytic H2 evolution performance of 212.0 μmol through a four-hour test, which is 1.9 times that of pristine ZnIn2S4. This work clarifies the electronic structure characteristics of metal vacancy and affords valuable views for purposeful construction of photocatalytic nanomaterials with metal vacancies.

Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation

Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation

Electronic structure and stability of a pure sodium alanate clusters Na12Al12H48, and the interstitial space-doped with Ti, C and H atoms, as a promising hydrogen storage system: Density functional theory

Sodium alanate is a complex aluminium hydrogen, which has recently attracted more attention because it can be used as an effective hydrogen storage material. Our goal is to investigate the electronic structure and stability characteristics of promising hydrogen storage materials, including sodium alanate, Na12Al12H48 (12 units of NaAlH4), and which doped (interstitial defects) with Ti, C, and H atoms. The B3lyp/Sto-3G density functional theory based on quantum mechanical calculations uses DFT to obtain crucial information on chemical stability and reactions, such as possible structures (optimal bond length), electronegativity (ω), hardness (η), softness (S), ionization potential (IP), electron affinity (EA), energy gap (Eg), electronic chemical potential (μ), Fermi energy level (EF), maximum charge transfer (ΔN max), work function (ɸ), and electrophilicity (χ). These DFT-based global reactivity descriptors are sufficient to provide a better understanding of chemical systems in terms of their stability and reactivity. The interstitial doping by these atom positions places all binding lengths without any other significant change from the Na12Al12H48 crystal structure. Na12Al12H48 sodium lanate is slightly distorted. Na12Al12H48–H is very reactive and stability is low. The Na12Al12H48 –H cluster is expected to be promising in the formation of new compounds. On the other hand, the higher band gap values found for pure Na12Al12H48 clusters correspond to greater stability. Analysis of the length of the bonds and electronic properties shows that the sodium alanate grid was relatively uninfluenced by the interstitial space enriched with Ti, C, and H atoms. These results also show that the role of the C, Ti, and H atoms added to sodium alanates is not a “interstitial space doping” element but a catalyst.

Atomically constructing a van der Waals heterostructure of CrTe2/Bi2Te3 by molecular beam epitaxy

A 2D heterostructure with proximity coupling of magnetism and topology can provide enthralling prospects for hosting new quantum states and exotic properties that are relevant to next-generation spintronic devices. Here, we synthesize a delicate van der Waals (vdW) heterostructure of CrTe2/Bi2Te3 at the atomic scale via molecular beam epitaxy. Low-temperature scanning tunneling microscopy/spectroscopy measurements are utilized to characterize the geometric and electronic properties of the CrTe2/Bi2Te3 heterostructure with a compressed vdW gap. Detailed structural analysis reveals complex interfacial structures with diversiform step heights and intriguing moiré patterns. The formation of the interface is ascribed to the embedded characteristics of CrTe2 and Bi2Te3 by sharing Te atomic layer upon interfacing, showing intercoupled features of electronic structure for CrTe2 and Bi2Te3. Our study demonstrates a possible approach to construct artificial heterostructures with different types of ordered states, which may be of use for achieving tunable interfacial Dzyaloshinsky–Moriya interactions and tailoring the functional building blocks in low dimensions.