Aberration-corrected Scanning Transmission Electron Microscopy Research Articles

Atomic-level direct imaging for Cu(I) multiple occupations and migration in 2D ferroelectric CuInP2S6

CuInP2S6 (CIPS) is an emerging 2D ferroelectric material known for disrupting spatial inversion symmetry due to Cu(I) position switching. Its ferroelectricity strongly relies on the Cu(I) atom/ion occupation ordering and dynamics. Nevertheless, the accurate Cu(I) occupations and correlated migration dynamics under the externally applied energy, which are key to unlocking ferroelectric properties, remain controversial and unresolved. Herein, an atomic-level direct imaging through aberration-corrected scanning transmission electron microscopy is performed to precisely trace the Cu(I) dynamic behaviours under electron-beam irradiation along (100)-CIPS. It clearly demonstrates that Cu(I) possesses multiple occupations, and Cu(I) could migrate to the lattice, vacancy, interstitial and interlayer sites between the InS6 octahedral skeletons of CIPS to form local CuxInP2S6 (x = 2-4) structure. Cu(I) multi-occupations induced lattice stress results in a layer sliding along the b-axis direction generating a sliding size of 1/6 b lattice constant. The CuxInP2S6 (x = 2-4) exists in a type of dynamic structure, only metastable with electron dose over 50 e− Å−2, thus generating a dynamic process of CuxInP2S6(x=2−4)⇌CuInP2S6\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\mbox{C}}{{\\mbox{u}}}_{x}{\\mbox{In}}{{\\mbox{P}}}_{2}{{\\mbox{S}}}_{6}(x=2-4)\\rightleftharpoons {\\mbox{CuIn}}{{\\mbox{P}}}_{2}{{\\mbox{S}}}_{6}$$\\end{document}, a completely unreported phenomenon. These findings shed light on the unveiled mechanism underlying Cu(I) migration in CIPS, providing crucial insights into the fundamental processes that govern its ferroelectric properties.

Atomic-Scale Insights Into the Thermal Stability of High-Entropy Nanoalloys.

High entropy alloy nanoparticles bring hope to developing more efficient nanomaterials for high-temperature applications. Nevertheless, the enhanced thermal stability of nearly equiatomic nanoalloys containing at least 5 metals is nothing more than theoretical speculation about the impact of thermodynamic contributions on their structural properties and remains to be proven. Here, in situ aberration-corrected scanning transmission electron microscopy (STEM) and molecular dynamics simulations are combined to investigate at the atomic scale the thermal behavior of AuCoCuNiPt nanoparticles (NPs) from 298 to 973 K. Both in situ STEM heating and atomistic simulations reveal strong structural and chemical evolutions in the NPs with the formation and melting of an AuCu layer at the surface of NPs at high temperature. This phase separation that appears progressively with temperature is driven by pronounced atomic diffusion that is surprisingly more active in these quinary nanoalloys than in monometallic and bimetallic subsystems. Besides ruling out the existence of sluggish diffusion in AuCoCuNiPt nanoalloys and lowering their temperature range of application, the study allows distinguishing kinetic and thermodynamic effects on their structural properties, which is an essential prerequisite to better control the synthesis of complex nanomaterials.

Exploring electron-beam induced modifications of materials with machine-learning assisted high temporal resolution electron microscopy

Directed atomic fabrication using an aberration-corrected scanning transmission electron microscope (STEM) opens new pathways for atomic engineering of functional materials. In this approach, the electron beam is used to actively alter the atomic structure through electron beam induced irradiation processes. One of the impediments that has limited widespread use thus far has been the ability to understand the fundamental mechanisms of atomic transformation pathways at high spatiotemporal resolution. Here, we develop a workflow for obtaining and analyzing high-speed spiral scan STEM data, up to 100 fps, to track the atomic fabrication process during nanopore milling in monolayer MoS2. An automated feedback-controlled electron beam positioning system combined with deep convolution neural network (DCNN) was used to decipher fast but low signal-to-noise datasets and classify time-resolved atom positions and nature of their evolving atomic defect configurations. Through this automated decoding, the initial atomic disordering and reordering processes leading to nanopore formation was able to be studied across various timescales. Using these experimental workflows a greater degree of speed and information can be extracted from small datasets without compromising spatial resolution. This approach can be adapted to other 2D materials systems to gain further insights into the defect formation necessary to inform future automated fabrication techniques utilizing the STEM electron beam.

Peierls Distortion Induced Giant Linear Dichroism, Second-Harmonic Generation, and In-Plane Ferroelectricity in NbOBr2.

The Peierls distortion plays an essential role in governing the in-plane ferroelectricity and nonlinear optical characteristics of anisotropic niobium oxide dihalides, such as NbOCl2 and NbOI2. Despite its significance, experimental investigation into the structural, optical, and ferroelectric properties of NbOBr2 has been lacking. Here, the successful fabrication of centimeter-sized, high-quality NbOBr2 single crystals, enabling direct observation of Peierls distortion using aberration-corrected scanning transmission electron microscopy, is reported. Notably, the magnitude of Peierls distortion in NbOBr2 falls between that observed in NbOCl2 and NbOI2. Furthermore, the existence of giant linear dichroism absorption and second-harmonic generation (SHG) phenomena associated with Peierls distortion is confirmed. Exfoliated NbOBr2 flakes exhibit single-domain ferroelectricity, with the polarization switchable by an electric field. Temperature-dependent SHG measurements reveal a Curie temperature of ≈502K for ferroelectric NbOBr2. This work demonstrates that NbOBr2 holds promise for polarized nonlinear optical devices, as well as for nonvolatile information processing and storage devices.

Formation of Twin-Free Single Phase β-In2Se3 Layers via Selenium Diffusion into InP(111)B Substrate.

Indium selenide, In2Se3, has recently attracted growing interest due to its remarkable properties, including room temperature ferroelectricity, outstanding photoresponsivity, and exotic in-plane ferroelectricity, which open up new regimes for next generation electronics. In2Se3 also provides the important advantage of tuning the electrical properties of ultrathin layers with an external electrical and magnetic field, making it a potential platform to study novel two-dimensional physics. Yet, In2Se3 has many different polymorphs, and it has been challenging to synthesize a single phase material, especially using scalable growth methods, as needed for technological applications. We recently reported the growth of twin-free ultrathin layers of In2Se3 prepared by a diffusion driven molecular beam epitaxy approach, and twin-free Bi2Se3 layers grown on these unique virtual substrates. In this paper, we use aberration-corrected scanning transmission electron microscopy to characterize the microstructure of these materials. We emphasize features of the In2Se3 layer and In2Se3/InP interface which provide evidence for understanding the growth mechanism that leads to the twin-free and single phase In2Se3. We also show that this In2Se3 layer provides an ideal substrate for growth of twin-free Bi2Se3 with a nearly defect-free interface. This approach for growing high-quality twin-free single phase two-dimensional crystals using InP substrates is likely to be applicable to other technologically important materials.

Deep Learning Enhanced in Situ Atomic Imaging of Ion Migration at Crystalline-Amorphous Interfaces.

Improving the performance of energy storage, neuromorphic computing, and more applications requires an in-depth understanding of ion transport at interfaces, which are often hindered by facile atomic reconfiguration at working conditions and limited characterization capability. Here, we construct an in situ double-tilt electric manipulator inside an aberration-corrected scanning transmission electron microscope. Coupled with deep learning-based image enhancement, atomic images are enhanced 3-fold compared to traditional methods to observe the potassium ion migration and microstructure evolution at the crystalline-amorphous interface in antimony selenide. Potassium ions form stable anisotropic insertion sites outside the (Sb4Se6) chain, with a few potassium ions present within the moieties. Combined experiments and density functional theory calculations reveal a reaction pathway of forming a novel metastable state during potassium ion insertion, followed by recovery and unexpected chirality changes at the interface upon potassium ion extraction. Our unique methodology paves the way for facilitating the improvement and rational design of nanostructured materials.

Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes.

Solid-state ionic conduction is significantly influenced by bottleneck sizes, which impede ion diffusion within solid lattices. Using aberration-corrected scanning transmission electron microscopy and multislice electron ptychography, we directly observed that increased La occupancy in the perovskite solid electrolyte Li0.5La0.5TiO3 correlates with reduced bottleneck sizes formed by four oxygen atoms connecting neighboring A-site cages. This correlation was also confirmed in local aperiodic regions, where smaller bottleneck sizes due to increased La occupancies affect the directionality and dimensionality of the Li+ ion conductivity. Furthermore, while prior studies have focused on averaged Li+ ion diffusion across different bottleneck areas or chemical environments, by devising a molecular dynamics (MD)-based methodology, we quantify the diffusivity of Li+ ions through specific bottleneck regions. Atomistic simulations, including nudged elastic band calculations and this MD-based methodology, revealed that larger bottleneck sizes correlate with smaller local migration barriers and higher local diffusivity. This study elucidates the relationship among local chemistry, lattice structure, and Li+ ion transport, providing insights for the design of advanced oxide solid electrolytes.

Polarization pinning at antiphase boundaries in multiferroic YbFeO3

Abstract The switching characteristics of ferroelectrics and multiferroics are influenced by the interaction of topological defects with domain walls. We report on the pinning of polarization due to antiphase boundaries in thin films of the multiferroic hexagonal YbFeO3. We have directly resolved the atomic structure of a sharp antiphase boundary (APB) in YbFeO3 thin films using a combination of aberration-corrected scanning transmission electron microscopy (STEM) and total energy calculations based on density-functional theory (DFT). We find the presence of a layer of FeO6 octahedra at the APB that bridges the adjacent domains. STEM imaging shows a reversal in the direction of polarization on moving across the APB, which DFT calculations confirm is structural in nature as the polarization reversal reduces the distortion of the FeO6 octahedral layer at the APB. Such APBs in hexagonal perovskites are expected to serve as domain-wall pinning sites and hinder ferroelectric switching of the domains.

Effect of ECAP and aging on microstructure of an Al-Cu-Mg-Si alloy

The effect of equal-channel-angular pressing (ECAP) on the microstructure and precipitation of an Al-4.7Cu-0.74 Mg-0.51Si-0.48Mn-0.10Cr-0.09Ti-0.02Fe (all wt%) has been studied using aberration-corrected scanning transmission electron microscopy. The ECAP followed by a short-term aging provides a superior combination of strength and ductility in the present alloy. The ECAPed alloy shows a substantially different precipitation behavior in the deformation bands (DBs) compared to extended regions (ERs) during aging. The relatively coarse particles of the equilibrium θ (Al2Cu) and β (Mg2Si) phases were found to form along deformation-induced grain/subgrain boundaries within the DBs after short-term aging. In the present alloy after ECAP and aging, the phases continuously decorating dislocation lines or forming the discrete particles in the ERs are similar to those in the bulk matrix after conventional aging. The macroscopic strengths have been estimated for the ERs and DBs in the samples after ECAP and aging. The former, i.e., ERs, with predominant strengthening contributions originating from solid solution, precipitation and dislocations, is likely have a higher YS than the latter with the relatively coarse equilibrium particles and mainly strengthened by only grain boundaries and dislocations.

Revealing the mechanism of bifunctional PtLa electrocatalyst for highly efficient methanol oxidation, hydrogen evolution, and coupling reaction

The development of clean energy solutions, such as fuel cells and hydrogen energy, is crucial for addressing the global energy shortage. Platinum (Pt)-based catalysts are widely used in fuel cells and hydrogen energy generation (for example, via water electrolysis). However, reducing the amount of Pt used while maintaining the catalytic performance of such catalysts is essential. Herein, PtLa catalysts (PtxLay/C) doped with rare earth element lanthanum (La) with different Pt/La atomic ratios were synthesized using a simple chemical reduction method, resulting in Pt65La35/C, Pt78La22/C, Pt97La3/C, and Pt100/C. These PtxLay/C catalysts exhibited excellent electrocatalytic activity and stability in methanol oxidation reaction (MOR), hydrogen evolution reaction (HER), and their coupling reaction as MOR||HER under alkaline conditions. The mechanism by which La doping enhances the electrocatalytic properties and stability of Pt-based catalysts was investigated using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), aberration-corrected scanning transmission electron microscopy (AC-STEM), in-situ Fourier transform infrared (FTIR) and operando Raman spectroscopy. For HER, La doping facilitated the adsorption and activation of H2O at Pt sites, improving water dissociation and *OH desorption and reducing Pt poisoning by *OH. This enhances both the catalytic performance and stability of PtxLay/C for HER. Pt78La22/C exhibited a considerably lower overpotential of only 111 mV at 100 mA cm−2 compared to commercial 20 wt% Pt/C (Pt/C-Johnson Matthey (JM)), which requires 153 mV. For MOR, La promotes CO bond cleavage and reduces CO adsorption at the Pt sites, thereby enhancing both the performance and stability of the catalysts. The mass activity (MA) of Pt78La22/C for MOR is 4.44 A mg−1Pt, which is 12.33 times higher than that of Pt/C-JM (0.36 A/mgPt), and surpasses those of Pt65La35/C, Pt97La3/C, and Pt100/C (2.93, 0.24, and 2.91 A mg−1Pt, respectively). Additionally, Pt78La22/C exhibited outstanding catalytic performance for MOR||HER, with a current density of 20 mA cm−2 at 1.030 V, demonstrating good stability with negligible voltage changes after a 15 h chronoamperometry (CA) testing. This study provides a new strategy for synthesizing Pt-based catalysts with enhanced efficiency and low-energy input for HER||MOR.

Superconducting Boride Nb2IrB2 with Variable and Tunable Stacking Behaviors of Two-Dimensional [Nb-Ir-Nb] Triangular Lattices.

In structures with special geometry lattices, variations in stacking sequences are ubiquitous, yielding many novel structures and functionalities. Despite a wealth of intriguing properties and wide-ranging applications, there remains a considerable gap in understanding the correlation between special geometry lattices and functionalities in borides. Here, we design and synthesize a new superconducting boride Nb2IrB2, with a body-centered orthorhombic structure, consisting of alternating two-dimensional [Nb-Ir-Nb] triple-triangular-lattice-layers and B fragment layers. Advanced aberration-corrected scanning transmission electron microscopy observations show variable stacking configurations between [Nb-Ir-Nb] triple-triangular-lattice layers that can be tuned through synthesis conditions. Density functional theory calculations reveal that the coherent low-energy boundary interface plane of {101} between [11̅1] and [010] domains is responsible for the variable stacking behaviors. Energetically favorable structures are thereby reasonably proposed, based on nanoscale imperfect structure units. These findings provide valuable insights for designing and exploring new structures and functionalities within boride systems involving special geometry lattices.

Atomic structure of self-buffered BaZr(S, Se)3 epitaxial thin film interfaces

Understanding and controlling the growth of chalcogenide perovskite thin films through interface design is important for tailoring film properties. Here, the film and interface structure of BaZr(S,Se)3 thin films grown on LaAlO3 by molecular beam epitaxy and postgrowth anion exchange is resolved using aberration-corrected scanning transmission electron microscopy. Epitaxial films are achieved from self-assembly of an interface “buffer” layer, which accommodates the large film/substrate lattice mismatch of nearly 40% for the alloy film studied here. The self-assembled buffer layer, occurring for both the as-grown sulfide and post-selenization alloy films, is shown to have rock-salt-like atomic stacking akin to a Ruddlesden–Popper phase. These results provide insights into oxide-chalcogenide heteroepitaxial film growth, illustrating a process that yields relaxed, crystalline, epitaxial chalcogenide perovskite films that support ongoing studies of optoelectronic and device properties.

Atomically dispersed ruthenium single-atom alloy catalysts enabling efficient iodide oxidation reaction electrolysis in acidic media

Single-atom catalysts exhibit immense potential across diverse reactions, yet their synthesis and stability in acidic environments pose significant challenges. Herein, we introduce a facile one-step hydrothermal approach to fabricate Ru single-atom alloy catalysts (Ru SAAC) through the reaction of Ru and Ti precursors, followed by annealing in an argon atmosphere. Analysis via extended X-ray absorption fine structure spectroscopy and aberration-corrected scanning transmission electron microscopy confirms the atomically dispersed Ru alloy catalyst anchored on a TiO2 support. Remarkably, Ru SAAC demonstrates exceptional electrocatalytic performance in the iodide oxidation reaction (IOR), achieving a benchmark current density of 10 mA/cm2 at a mere voltage of 0.64 V in acidic conditions within a three-electrode electrolyzer setup. Surpassing nanoscale Ru/TiO2 and RuO2/TiO2 counterparts, Ru SAAC exhibits the highest voltage efficiency (84.4%), lowest Tafel slope (36 mV/dec), and lowest overpotential (100 mV) under identical experimental conditions. This method enables facile control over Ru morphology. It enhances the kinetics and thermodynamic favorability of Ru SAAC in acidic media, opening avenues for synthesizing diverse transition metal-based single-alloy catalysts for varied applications.

Designing a series of RE based carbon composites (RE=Tb, Gd, Ho, Lu, Nd, Sm, Yb, Eu, and Ce)-especially Tb-N-Cs for oxygen reduction enhancement

Iron and nitrogen co-doped carbon materials (Fe–N–Cs) have enormous application prospects in cathodic oxygen reduction reaction (ORR) as efficient electrode materials. However, their stability is of great importance, but is still limited by severe Fenton reaction due to the preferential reaction between Fe2+ and H2O2. This paper intends to rationally design a series of rare earth (RE) metals based carbon matrix anchoring RE centers directly converted from RE oxides and small nitrogen-containing carbon molecules by employing the molten-salts-assisted pyrolysis. A class of prepared RE based carbon (RE-N-Cs) catalysts surprisingly exhibits ORR activities comparable to that of Pt/C. The Tb–N–Cs sample with the best catalytic activity among them was characterized by aberration-corrected high-angle annular dark-field scanning transmission electron microscopy (AC-HAADF-STEM) and X-Ray Diffraction (XRD). The characterization results show the presence of Tb single-sites in carbon substrate, with Eonset of 1.06 V and Jd of 6.37 mA cm−2, exceeding those of the commercial Pt/C (Eonset = 0.96 V vs. RHE; Jd = 5.64 mA cm−2).

Picometer-Level In Situ Manipulation of Ferroelectric Polarization in Van der Waals layered InSe.

Ferroelectric 2D van der Waals (vdW) layered materials are attracting increasing attention due to their potential applications in next-generation nanoelectronics and in-memory computing with polarization-dependent functionalities. Despite the critical role of polarization in governing ferroelectricity behaviors, its origin and relation with local structures in 2D vdW layered materials have not been fully elucidated so far. Here, intralayer sliding of approximately six degrees within each quadruple-layer of the prototype 2D vdW ferroelectrics InSe is directly observed and manipulated using sub-angstrom resolution imaging and in situ biasing in an aberration-corrected scanning transmission electron microscope. The in situ electric manipulation further indicates that the reversal of intralayer sliding can be achieved by altering the electric field direction. Density functional theory calculations reveal that the reversible picometer-level intralayer sliding is responsible for switchable out-of-plane polarization. The observation and manipulation of intralayer sliding demonstrate the structural origin of ferroelectricity in InSe and establish a dynamic structural variation model for future investigations on more 2D ferroelectric materials.

The atomic-level structure and stability of interfaces of Pt nanoparticles in alumina: An experimental and computational evaluation

The atomic-level structure of interfaces between Pt and a transition form of Al2O3 were studied using a combination of electron microscopy and first principles calculations. A model system of Pt nanoprecipitates in Al2O3 were formed in sapphire wafers via high-energy ion implantation of Pt followed by thermal annealing at 1000 °C in air. The Pt nanoparticles took the form of tetrahedra and truncated tetrahedra primarily bound by {111}Pt facets. The high prevalence of these facets motivated the development of density functional theory (DFT) based models of (111)Pt interfaces with six different chemical terminations of (2¯01) θ-alumina. The atomic-level structure of the Pt/Al2O3 interfaces was characterized with aberration-corrected scanning transmission electron microscopy (STEM) and the experimental images were compared to STEM image simulations of the DFT models. The model interface with Pt bonded to oxygen-terminated θ-Al2O3, with the Pt located on top of the O and with an underlying layer of octahedral Al, provided the best match to the experimental images. This interfacial termination is also the most stable for the thermal annealing conditions used based on thermodynamic calculations of the interfacial energy as a function of temperature and oxygen partial pressure. This experimentally verified model provides a basis for improving models of Pt/γ-alumina interfaces.

Mn-Induced microstructural stabilization and mechanical strengthening in Cu-Ni-Sn alloys: A mechanistic exploration

The exploration of the mechanical properties and microstructural evolution in Cu-9Ni-6Sn-XMn (X = 0, 0.1, 0.5, 1.0 wt%) alloys that were aged at 350 °C for various durations has been conducted. Spherical aberration-corrected scanning transmission electron microscopy (AC-STEM) was utilized to characterize the nanoscale phases at the atomic scale. The results indicated that the hardness and tensile strength of the Cu-9Ni-6Sn alloy were significantly enhanced with the addition of Mn. When the Mn content was 0.1 wt % and the aging time was 720 min, the hardness and tensile strength of the alloy reached 394 HV and 883 MPa, respectively. These values were 25 HV and 84 MPa higher than those of the Mn-free alloy. The Cu-9Ni-6Sn alloy exhibits the coexistence of nanoscale D022/L12 ordered phases throughout the aging process, which subsequently transition into discontinuous precipitation (DP). Mn effectively prevented the coarsening of the D022/L12 ordering phases during the aging process, which may be the key factor in enhancing the strengthening effect of the alloy. It was observed that no secondary phase related to Mn was formed, as Mn was completely dissolved in the alloy. Furthermore, Mn segregated at the DP at the later stages of aging, which was attributed to the negative mixing enthalpy between Sn-Mn and Ni-Mn. The suppression of DP was related to the enhanced stability of the D022/L12 ordering phase. These results are anticipated to provide valuable guidance for the production and application of Cu-Ni-Sn alloys.

Amorphous-Crystalline Interface Induced Internal Electric Fields for Electrochromic Smart Window.

Balancing optical modulation and response time is crucial for achieving high coloration efficiency in electrochromic materials. Here, internal electric fields are introduced to titanium dioxide nanosheets by constructing abundant amorphous-crystalline interfaces, ensuring large optical modulation while reducing response time and therefore improving coloration efficiency. Aberration-corrected high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) reveals the presence of numerous amorphous-crystalline phase boundaries in titanium dioxide nanosheets. Kelvin probe force microscopy (KPFM) exhibits an intense surface potential distribution, demonstrating the presence of internal electric fields. Density functional theory (DFT) calculations confirm that the amorphous-crystalline heterointerfaces can generate internal electric fields and reduce diffusion barriers of lithium ions. As a result, the amorphous-crystalline titanium dioxide nanosheets exhibit better coloration efficiency (35.1cm2C-1) than pure amorphous and crystalline titanium dioxide nanosheets.

Comprehensive characterization of the irradiation effects of glassy carbon

Carbon materials have become increasingly diverse, finding applications in high-temperature and high-radiation environments. Glassy carbon, an allotrope known for its exceptional chemical inertness and desirable mechanical properties. However, understanding neutron irradiation effects in glassy carbon has proven challenging, primarily because of its unique nanopore structure. This study presents a highly detailed microstructural characterization investigation of neutron-induced changes in glassy carbon, revealing how changes in nanopore structure and crystallinity impact the irradiation-induced shrinkage. Aberration-corrected scanning transmission electron microscopy (STEM) reveals pore closure that leads to material densification in the irradiated samples. Dimensional analysis combined with comparison to historical data suggest significant length shrinkage to occur. Neutron and in situ electron irradiation experiments suggest that glassy carbon transforms into so-called carbon onions, supporting the concept of shrinkage saturation. Investigating irradiation temperature effects using STEM, electron energy loss spectroscopy, x-ray diffraction, and Raman spectroscopy revealed partial amorphization at 210 °C–230 °C and preserved order in glassy carbon at 860 °C, coinciding with pore closure. Thermal property measurements were also conducted to assess the effects of densification and other changes in the atomic structure of glassy carbon. The results of this study have broad implications in the deployment of glassy carbon to nuclear environments, based around the observed changes in the thermal properties, and demonstrates the operational window for the onset of densification.

Atomic-Scale Characterization of Dilute Dopants in Topological Insulators via STEM-EDS Using Registration and Cell Averaging Techniques.

Magnetic dopants in three-dimensional topological insulators (TIs) offer a promising avenue for realizing the quantum anomalous Hall effect (QAHE) without the necessity for an external magnetic field. Understanding the relationship between site occupancy of magnetic dopant elements and their effect on macroscopic property is crucial for controlling the QAHE. By combining atomic-scale energy-dispersive X-ray spectroscopy (EDS) maps obtained by aberration-corrected scanning transmission electron microscopy (AC-STEM) and novel data processing methodologies, including semi-automatic lattice averaging and frame registration, we have determined the substitutional sites of Mn atoms within the 1.2% Mn-doped Sb2Te3 crystal. More importantly, the methodology developed in this study extends beyond Mn-doped Sb2Te3 to other quantum materials, traditional semiconductors, and even electron irradiation sensitive materials.