Pt deposited onto a Ge(001) surface gives rise to the spontaneous formation of atomic nanowires on a mixed Pt-Ge surface after high temperature annealing. We study possible structures of the mixed surface and the nanowires by total energy (density functional theory) calculations. Experimental scanning tunneling microscopy images are compared to the calculated local densities of states. On the basis of this comparison and the stability of the structures, we conclude that the formation of nanowires is driven by an increased concentration of Pt atoms in the Ge surface layers. Surprisingly, the atomic nanowires consist of Ge instead of Pt atoms.
We study formation of the nanowires formed after deposition of Pt on a Ge(001) surface. The nanowires form spontaneously after high temperature annealing. They are thermodynamically stable, only one atom wide and up to a few hundred atoms long. Ab initio density functional theory calculations are performed to identify possible structures of the Pt-Ge (001) surface with nanowires on top. A large number of structures is studied. With nanowires that are formed out of Pt or Ge dimers or mixed Pt-Ge dimers. By comparing simulated scanning tunneling microscopy images with experimental ones we model …
Nanowire (NW) arrays form spontaneously after high temperature annealing of a submonolayer deposition of Pt on a Ge(001) surface. These NWs are a single atom wide, with a length limited only by the underlying beta-terrace to which they are uniquely connected. Using ab-initio density functional theory (DFT) calculations we study possible geometries of the NWs and substrate. Direct comparison to experiment is made via calculated scanning tunneling microscope (STM) images. Based on these images, geometries for the beta-terrace and the NWs are identified, and a formation path for the nanowires as …
Pt deposited on a Ge(001) surface spontaneously forms nanowire arrays. These nanowires are thermodynamically stable and can be hundreds of atoms long. The nanowires only occur on a reconstructed Pt-Ge-surface where they fill the troughs between the dimer rows on the surface. This unique connection between the nanowires and the underlying substrate make a thorough understanding of the latter necessary for understanding the growth of the nanowires. In this paper we study possible surface reconstructions containing 0.25 and 0.5 of a monolayer of Pt. Comparison of calculated STM images to experime…
The electronic properties of pure and As-doped Si nanowires with radii up to 9.53 nm are studied using large scale density functional theory (DFT) calculations. We show that, for the undoped nanowires, the DFT bandgap reduces with increasing diameter and converges to its bulk value, a trend in agreement with experimental data. Moreover, we show that the atoms closest to the surface of the nanowire contribute less to the states near the band edges, when compared with atoms close to the centre; this is shown to be due to differences in Si-Si atomic distances, as well as surface passivation effec…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in cluster and PBC approaches using B3LYP/6-31G* and PW PP LDA approximations. The total density of states (TDOS) of the smallest quasispherical silicon quantum dot (Si85) corresponds well to the TDOS of the bulk silicon. The elongated silicon nanodots and 1D nanowires demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens th…
The dissociation of H$_2$ molecules on stretched Au nanowires and its effect on the nanowire conductance are analyzed using a combination of Density Functional (DFT) total energy calculations and non-equilibrium Keldish-Green function methods. Our DFT simulations reproduce the characteristic formation of Au monoatomic chains with a conductance close to % the conductance quantum $G_0 = 2e^2/h$. These stretched Au nanowires are shown to be better catalysts for H$_2$ dissociation than Au surfaces. This is confirmed by the nanowire conductance evidence: while not affected practically by molecular …
We discuss the binding energy E_b of impurities in semiconductors within density functional theory (DFT) and the GW approximation, focusing on donors in nanowires as an example. We show that DFT succeeds in the calculation of E_b from the Kohn-Sham (KS) hamiltonian of the ionized impurity, but fails in the calculation of E_b from the KS hamiltonian of the neutral impurity, as it misses most of the interaction of the bound electron with the surface polarization charges of the donor. We trace this deficiency back to the lack of screened exchange in the present functionals.
We have studied the effect of thermal effects on the structural and transport response of Ag atomic-size nanowires generated by mechanical elongation. Our study involves both time-resolved atomic resolution transmission electron microscopy imaging and quantum conductance measurement using an ultra-high-vacuum mechanically controllable break junction. We have observed drastic changes in conductance and structural properties of Ag nanowires generated at different temperatures (150 and 300 K). By combining electron microscopy images, electronic transport measurements and quantum transport calcula…
Ordered arrays of magnetic nanowires are commonly synthesized by electrodeposition in nanoporous alumina templates. Due to their dense packing, strong magnetostatic interactions prevent the manipulation of wires individually. Using atomic layer deposition we reduce the diameter of the pores prior to electrodeposition. This reduces magnetostatic interactions, yielding fully remanent hysteresis loops. This is a first step towards the use of such arrays for magnetic racetrack memories.
We have investigated Pd nanowires theoretically, and found that, unlike either metallic or free atomic Pd, they exhibit Hund's rule magnetism. In long, monoatomic wires, we find a spin moment of 0.7 Bohr magnetons per atom, whereas for short, monoatomic wires between bulk leads, the predicted moment is about 0.3 Bohr magnetons per wire atom. In contrast, a coaxial (6,1) wire was found to be nonmagnetic. The origin of the wire magnetism is analyzed.
We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear regression of the atomic structural descriptor. The atomic energy is obtained through DFT calculations using a small cell extracted from a huge GB model, called replica DFT atomic energy. The uncertainty reduction (UR) approach in active learning is used to efficiently collect the training data for the atomic energy. In this approach, atomic energy is not req…
For the first time, we report the formation of pentagonal atomic chains during tensile deformation of ultra thin BCC Fe nanowires. Extensive molecular dynamics simulations have been performed on $<$100$>$/{110} BCC Fe nanowires with different cross section width varying from 0.404 to 3.634 nm at temperatures ranging from 10 to 900 K. The results indicate that above certain temperature, long and stable pentagonal atomic chains form in BCC Fe nanowires with cross section width less than 2.83 nm. The temperature, above which the pentagonal chains form, increases with increase in nanowire size. Th…
We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio rod-like wires. The structural behavior was used to understand the Ag quantum conductance data and the proposed correlation was confirmed by means of theoretical calculations. These results emphasize that the conductance of metal point contacts is determined by the preferred atomic structures and, that atomistic descriptions are essential to interpret the q…
The electron-transport properties of single-row monoatomic nanowires made of 5$d$ elements are examined by first-principles calculations based on the density functional theory. We found that oscillation patterns with a period longer than two-atom length are dominant in the conductance of Ir and Pt monoatomic nanowires, although the transmission of the $s$-$d_{z^2}$ channel still exhibits even-odd oscillatory behavior. When the nanowires are deformed into zigzag configurations from the straight configuration, the oscillation behavior of the patterns with long periods changes and the oscillation…
The atomic structure and elastic properties of Y-silicon nanowire junctions of fork- and bough-types were theoretically studied and effective Young modulus were calculated using the Tersoff interatomic potential. In the final stages of bending, new bonds between different parts of the Y-shaped wires are formed. It was found that the stiffness of the nanowires considered can be compared with the stiffness of carbon nanotube Y-junctions.
The microlens is a key enabling technology in optoelectronics, permitting light to be efficiently coupled to and from devices such as image sensors and light-emitting diodes. Their ubiquitous nature motivates the development of new fabrication techniques, since existing methods face challenges as microlenses are scaled to smaller dimensions. Here, we demonstrate the formation of microlenses at the tips of vertically-oriented silicon nanowires via a rapid atomic layer deposition (ALD) process. The nature of the process is such that the microlenses are centered on the nanowires, and there is a s…
Study on mechanical properties of one-dimensional layered titanate nanomaterials is crucial since they demonstrate important applications in various fields. Here, we conducted ex situ and in situ atomic-scale investigation on bending properties of a kind of ceramic layered titanate (Na2Ti2O4(OH)2) nanowires in a transmission electron microscopy. The nanowires showed flexibility along <100> direction and could obtain a maximum bending strain of nearly 37%. By analysing the defect behaviours, the unique bending properties of this ceramic material was found to correlate with a novel arrangement o…
The formation of a 3D network composed of free standing and interconnected Pt nanowires is achieved by a two-step method, consisting of conformal deposition of Pt by atomic layer deposition (ALD) on a forest of carbon nanotubes and subsequent removal of the carbonaceous template. Detailed characterization of this novel 3D nanostructure was carried out by transmission electron microscopy (TEM) and electrochemical impedance spectroscopy (EIS). These characterizations showed that this pure 3D nanostructure of platinum is self-supported and offers an enhancement of the electrochemically active sur…
Using empirical scheme, atomic structure of a new exotic class of silicon nanoclusters was elaborated upon the central icosahedral core (Si-IC) and pentagonal petals (Si-PP) growing from Si-IC vertexes. It was shown that Si-IC/Si-PP interface formation is energetically preferable. Some experimental observations of silicon nanostructures can be explained by presence of the proposed objects. The Extended Huckel Theory electronic structure calculations demonstrate an ability of the proposed objects to act as nanoscale tunnel junctions.
Using density functional theory plus Hubbard-U (DFT+U) approach, we find that quasi one-dementation(1D) 3d transition metal(TM) zigzag nanowire can be constructed by TM adsorbed on the surface of graphyne sheet. The results show that the TM exchange coupling of the zigzag nanowire mediated by sp hybridized carbon atoms gives rise to long range ferromagnetic order except for Cr with anti-ferromagnetic order. The magnetic exchange interaction of TM chains follows like-Zener's p_z-d exchange mechanism: the coexistence of out-of plane p_z-d and in-plane p_x-y-d exchange. Finally, by including spin…
Nanowires of different nature have been shown to self-assemble as a function of stress at the contact between two macroscopic metallic leads. Here we demonstrate for gold wires that the balance between various metastable nanowire configurations is influenced by the microstructure of the starting materials and we discover a new set of periodic structures, which we interpret as due to the atomic discreteness of the contact size for the three principal crystal orientations.
Ab-initio calculations within Density Functional Theory combined with experimental Raman spectra on cluster-beam deposited pure carbon films provide a consistent picture of sp-carbon chains stabilized by sp^3 or sp^2 terminations, the latter being sensitive to torsional strain. This unexplored effect promises many exciting applications since it allows one to modify the conductive states near the Fermi level and to switch on and off the on-chain pi-electron magnetism.
We present experimental data and computational analysis of the formation of GaN nanowires on graphene virtual substrates. We show that GaN nanowires on graphene exhibit nitrogen polarity. We employ the DFT-based computational analysis to demonstrate that among different possible configurations of Ga and N atoms only the N-polar one is stable. We suggest that polarity discrimination occurs due to the dipole interaction between the GaN nanocrystal and $π$-orbitals of the graphene sheet.
The incorporation of impurities during the chemical synthesis of nanomaterials is usually uncontrolled and rarely reported because of the formidable challenge that constitutes measuring trace amounts of often light elements with sub nanometre spatial resolution. Yet these foreign elements influence functional properties, by e.g. doping. Here we demonstrate how the synthesis and partial reduction reaction on hollow TiO2 nanowires leads to the introduction of parts-per-millions of boron, sodium, and nitrogen from the reduction reaction with sodium borohydride at the surface of the TiO2 nanowire.…
Here we present a novel approach to control magnetic interactions in atomic-scale nanowires. Our ab initio calculations demonstrate the possibility to tune magnetic properties of Fe nanowires formed on vicinal Cu surfaces. Both intrawire and interwire magnetic exchange parameters are extracted from DFT calculations. This study suggests that the effective interwire magnetic exchange parameters exhibit Ruderman--Kittel--Kasuya--Yosida-like (RKKY) oscillations as a function of Fe interwire separation. The choice of vicinal Cu surface offers possibilities for controlling the magnetic coupling. Fur…
Magnetic moments in atomic scale domain walls formed in nanoconstrictions and nanowires are softened which affects dramatically the domain wall resistance. We perform ab initio calculations of the electronic structure and conductance of atomic-size Ni nanowires with domain walls only a few atomic lattice constants wide. We show that the hybridization between noncollinear spin states leads to a reduction of the magnetic moments in the domain wall. This magnetic moment softening strongly enhances the domain wall resistance due to scattering produced by the local perturbation of the electronic po…
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The results show the occurrence of gold enrichment at the nanojunction region, leading to a gold-like structural behavior even for alloys with minor gold content. Our observations have also revealed the formation of mixed (Au and Ag) linear atomic chains.
We present a simple model to describe the lowest-subbands surface scattering in locally oxidized silicon nanowires grown in the [110] direction. To this end, we employ an atomistically scaled effective mass model projected from a three-dimensional effective mass equation and apply a quantum transport formalism to calculate the conductance for typical potential profiles. Comparison of our results with hole-transport calculations using atomistic models in conjunction with density functional theory (DFT) points to an intra-subband scattering mechanism from a potential well.
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements, such as alkali, simple, transition and noble metals and inert gas atoms, have a stable structure made from staggered pentagons with a linear chain perpendicular to the planes of the pentagons and passing through their centers. This structure exhibits bond angles close to those in the icosahedral structure. However, silicon is found to be energetically more f…
We report here an atomistic study of the mechanical deformation of AuxCu(1-x) atomic-size wires (NWs) by means of high resolution transmission electron microscopy (HRTEM) experiments. Molecular dynamics simulations were also carried out in order to obtain deeper insights on the dynamical properties of stretched NWs. The mechanical properties are significantly dependent on the chemical composition that evolves in time at the junction; some structures exhibit a remarkable de-alloying behavior. Also, our results represent the first experimental realization of mixed linear atomic chains (LACs) amo…
The structures of free-standing zirconium nanowires with 0.6$-$2.8 nm in diameter are systematically studied by using genetic algorithm simulations with a tight-binding many body potential. Several multi-shell growth sequences with cylindrical structures are obtained. These multi-shell structures are composed of coaxial atomic shells with the three- and four-strands helical, centered pentagonal and hexagonal, and parallel double-chain-core curved surface epitaxy. Under the same growth sequence, the numbers of atomic strands in inner- and outer-shell show even-odd coupling and usually differ by…
We develop an InAs nanowire gate-all-around field-effect transistor using a transparent conductive zinc oxide (ZnO) gate electrode, which is in-situ atomic layer deposited after growth of gate insulator of Al2O3. We perform magneto-transport measurements and find a crossover from weak localization to weak antilocalization effect with increasing gate voltage, which demonstrates that the Rashba spin-orbit coupling is tuned by the gate electrode. The efficiency of the gate tuning of the spin-orbit interaction is higher than those obtained for two-dimensional electron gas, and as high as that for …
DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene sheet for a lot of atomic species including transition metals, noble metals, nitrogen and oxygen, using the DFT calculation as a prototype for CNT. The suitable atomic species can be chosen as each application from those results. The calculated results show us that Mo and Ru are bounded strongly on graphene sheet with large diffusion barrier energy. On the oth…
Piezoelectric nanowires are promising materials for sensing, actuation and energy harvesting, due to their enhanced properties at the nanoscale. However, quantitative characterization of piezoelectricity in nanomaterials is challenging due to practical limitations and the onset of additional electromechanical phenomena, such as the triboelectric and piezotronic effects. Here, we present an open-circuit conductive atomic force microscopy (cAFM) methodology for quantitative extraction of the axial piezoelectric coefficients of nanowires. We show, both theoretically and experimentally, that the s…
We generalize to magnetic transition metals the approach proposed by Choi and Ihm for calculating the complex band structure of periodic systems, a key ingredient for future calculations of conductivity of an open quantum system within the Landauer-Buttiker theory. The method is implemented with ultrasoft pseudopotentials and plane wave basis set in a DFT-LSDA ab-initio scheme. As a first example, we present the complex band structure of bulk fcc Ni (which constitutes the tips of a Ni nanocontact) and monatomic Ni wire (the junction between two tips). Based on our results, we anticipate some f…
Recent experimental data demonstrate emerging magnetic order in platinum atomically thin nanowires. Furthermore, an unusual form of magnetic anisotropy -- colossal magnetic anisotropy (CMA) -- was earlier predicted to exist in atomically thin platinum nanowires. Using spin dynamics simulations based on first-principles calculations, we here explore the spin dynamics of atomically thin platinum wires to reveal the spin relaxation signature of colossal magnetic anisotropy, comparing it with other types of anisotropy such as uniaxial magnetic anisotropy (UMA). We find that the CMA alters the spin…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure calculations but also provides access to atomic forces and stresses, hence allowing for full structure relaxations of periodic systems. Furthermore, our implementation allows one to deal with non-collinear spin texture, with the spin-orbit coupling (SOC) effect treated self-consistently. The key aspect behind our implementation is a suitable definition of the…
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose details depend upon the material and the wire thickness, may be dominated by icosahedral packings. Helical, spiral-structured wires with multi-atom pitches are also predicted. The phenomenon, analogous to the appearance of icosahedral and other non-crystalline shapes in small clusters, can be rationalized in terms of surface energy anisotropy and optimal packi…
We report a new template electroplating method for fabricating reversible atomic contacts between a single nanowire and a macroscopic contact pad. In comparison to typical template methods using a standing-alone anode, we directly evaporate the anode on one of the porous membrane surfaces. Single nanowires, upon emerging from the pores, make reversible atomic contacts with the on-membrane anode via a self-terminating mechanism. Quantized conductance steps have been observed in a controlled fashion during deposition and dissolution. This method can potentially be applied for the controlled fabr…
Tellurium can form nanowires of helical atomic chains. Given their unique one-dimensional van der Waals structure, these nanowires are expected to show remarkably different physical and electronic properties than bulk tellurium. Here we show that few-chain and single-chain van der Waals tellurium nanowires can be isolated using carbon nanotube and boron nitride nanotube encapsulation. With the approach, the number of atomic chains can be controlled by the inner diameter of the nanotube. The Raman response of the structures suggests that the interaction between a single-atomic tellurium chain a…
Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire results first in formation of a bent-chain which transforms upon further elongation to a linear atomic chain exhibiting dimerized atomic configurations. These structures are stabilized by directional local bonding with spd-hybridization. The conductance of the initial double-stranded contact is close to 2g_0 and it drops sharply to 1g_0 during the transformation…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely recognized as catalysts and hydrogen sensors. Compared to unary systems, alloys present more structural complexity with various compositional configurations. Therefore, it is important to understand energetically preferred atomic structures of bimetallic nanoalloys. In this study, we performed a series of simulated annealing Monte Carlo simulations to predict the …
Chiropiezoelectric Energy Harvesting from Lattice-Handedness-Controlled Selenium Nanowires
Korea Advanced Institute of Science and Technology (KAIST)（韩国科学技术院）；Applied Science Research Institute, Korea Advanced Institute of Science and Technology (KAIST)（韩国科学技术院应用科学研究院）；Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology (KAIST)（韩国科学技术院材料科学与工程系）
Gold nanowires generated by mechanical stretching have been shown to adopt only three kinds of configurations where their atomic arrangements adjust such that either the [100], [111] or [110] zone axes lie parallel to the elongation direction. We have analyzed the relationship between structural rearrangements and electronic transport behavior during the elongation of Au nanowires for each of the three possibilities. We have used two independent experiments to tackle this problem, high resolution transmission high resolution electron microscopy to observe the atomic structure and a mechanicall…
Core-shell nanowires made of Si and Ge can be grown experimentally with excellent control for different sizes of both core and shell. We have studied the structural properties of Si/Ge and Ge/Si core-shell nanowires aligned along the $[110]$ direction, with diameters up to 10.2~nm and varying core to shell ratios, using linear scaling Density Functional Theory (DFT). We show that Vegard's law, which is often used to predict the axial lattice constant, can lead to an error of up to 1\%, underlining the need for a detailed \emph{ab initio} atomistic treatment of the nanowire structure. We analys…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and circular, consisting of 6 to 160 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied. The relative stability of rectangular shaped cluster consisting 96 C-atoms found to be 1.5% greater than that of circular shape cluster consisting same number of C-atoms. In comparing circular and rectangular cluster containing same number of C…
In this paper the influence of adsorbed hydrogen on the behavior of gold nanojunctions is investigated. It is found, that the hydrogen environment has a strong effect on the conductance of atomic-sized gold junctions, which is markedly reflected by the growth of an additional peak in the conductance histogram at 0.5 quantum unit, 2e^2/h. The statistical analysis of the conductance traces implies that the new peak arises due to the hydrogen-assisted distortion of atomic gold chains.
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrodinger equation describing the behavior of the quantum nuclei. For this, we construct an analytical interaction function based on the pairwise Aziz potential that closely matches the volume variation of the cohesive energy calculated with DFT-vdW in dense helium. Interestingly, we…
The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface reconstruction with splitting of the wire geometry to hexagonal (surface) and cubic (bulk) phases. Theoretical calculations of effective Young's modulus and strain energies allowed us to explain the key experimental data of the SiC nanowires of different types.
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental compositions. Atomic arrangements that can be used to predict the structures of stable experimental NaK alloys were also obtained. Our study of these alloy nanoclusters has uncovered a trend correlating atomic position and composition with binding energy. We believe this data will help in the experimental preparation of alloy nanoclusters.
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism in atomic-size conductors and how it is affected by different aspects as e.g. the atomic structure and the chemical composition of the conductor. To this end our ab initio quantum transport program ALACANT which combines the non-equilibrium Green's function formalism (NEGF) with density functional theory (DFT) calculations has been extended to describe spin-p…
In this work we perform a comparison between Classical Molecular Static (CMS) and quantum Density Functional Theory (DFT) calculations in order to obtain the diffusion coefficients for diluted \emph{Fe-Cr} alloys. We show that, in accordance with Bohr's correspondence principle, as the size of the atomic cell (total number of atoms) is increased, quantum results with DFT approach to the classical ones obtained with CMS. Quantum coherence effects play a crucial role in the difference arising between CMS and DFT calculations. Also, thermal contact with the environment destroys quantum coherent e…
MoS2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next generation electronic and electro-optical devices. Here we have achieved facile fabrication of MoS2 thin films on CdS nanowires by cation exchange in solution at room temperature and importantly observed their extraordinary magnetic properties. We establish the atomic structure of the MoS2/CdS heterostructure by taking atomic images of the MoS2/CdS interface as well as performing first-principles density functional geomet…
