scholarly journals Understanding filamentary growth and rupture by Ag ion migration through single-crystalline 2D layered CrPS4

2020 ◽  
Vol 12 (1) ◽  
Author(s):  
Mi Jung Lee ◽  
Sung-Hoon Kim ◽  
Sangik Lee ◽  
Chansoo Yoon ◽  
Kyung-Ah Min ◽  
...  
Keyword(s):  
Applied Voltage ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Active Electrode ◽  
Ion Migration ◽  
Single Crystalline ◽  
Transmission Electron ◽  
Cation Migration ◽  
Resistance Breakdown ◽  
Induced Changes

AbstractMemristive electrochemical metallization (ECM) devices based on cation migration and electrochemical metallization in solid electrolytes are considered promising for neuromorphic computing systems. Two-dimensional (2D) layered materials are emerging as potential candidates for electrolytes in reliable ECM devices due to their two-dimensionally confined material properties. However, electrochemical metallization within a single-crystalline 2D layered material has not yet been verified. Here, we use transmission electron microscopy and energy-dispersive X-ray spectroscopy to investigate the resistive switching mechanism of an ECM device containing a single-crystalline 2D layered CrPS4 electrolyte. We observe the various conductive filament (CF) configurations induced by an applied voltage in an Ag/CrPS4/Au device in the initial/low-resistance/high-resistance/breakdown states. These observations provide concrete experimental evidence that CFs consisting of Ag metal can be formed inside single-crystalline 2D layered CrPS4 and that their configuration can be changed by an applied voltage. Density functional theory calculations confirm that the sulfur vacancies in single-crystalline CrPS4 can facilitate Ag ion migration from the active electrode layer. The electrically induced changes in Ag CFs inside single-crystalline 2D layered CrPS4 raise the possibility of a reliable ECM device that exploits the properties of two-dimensionally confined materials.

scholarly journals Atomic origin of spin-valve magnetoresistance at the SrRuO3 grain boundary

2020 ◽  
Vol 7 (4) ◽  
pp. 755-762 ◽  
Author(s):  
Xujing Li ◽  
Li Yin ◽  
Zhengxun Lai ◽  
Mei Wu ◽  
Yu Sheng ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Density Functional ◽  
Magnetic Moments ◽  
Spin Valve ◽  
Density Functional Theory Calculations ◽  
Precise Knowledge ◽  
Transmission Electron ◽  
Defect Control ◽  
Scanning Transmission ◽  
Low Dimensional

Abstract Defects exist ubiquitously in crystal materials, and usually exhibit a very different nature from the bulk matrix. Hence, their presence can have significant impacts on the properties of devices. Although it is well accepted that the properties of defects are determined by their unique atomic environments, the precise knowledge of such relationships is far from clear for most oxides because of the complexity of defects and difficulties in characterization. Here, we fabricate a 36.8° SrRuO3 grain boundary of which the transport measurements show a spin-valve magnetoresistance. We identify its atomic arrangement, including oxygen, using scanning transmission electron microscopy and spectroscopy. Based on the as-obtained atomic structure, the density functional theory calculations suggest that the spin-valve magnetoresistance occurs because of dramatically reduced magnetic moments at the boundary. The ability to manipulate magnetic properties at the nanometer scale via defect control allows new strategies to design magnetic/electronic devices with low-dimensional magnetic order.

scholarly journals Antimony Selenide Crystals Encapsulated within Single Walled Carbon Nanotubes-A DFT Study

2009 ◽  
Vol 6 (s1) ◽  
pp. S147-S152 ◽  
Author(s):  
Navaratnarajah Kuganathan
Keyword(s):  
Carbon Nanotubes ◽  
Binding Energy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Single Walled Carbon ◽  
Transmission Electron ◽  
Antimony Selenide ◽  
Walled Carbon Nanotubes

The structure and binding energies of antimony selenide crystals encapsulated within single-walled carbon nanotubes are studied using density functional theory. Calculations were performed on the simulated Sb2Se3structure encapsulated within single walled nanotube to investigate the perturbations on the Sb2Se3crystal and tube structure and electronic structure and to estimate the binding energy. The calculated structures are in good agreement with the experimental high resolution transmission electron microscopy images of the Sb2Se3@SWNT. The calculated binding energy shows that larger diameter tube could accommodate the Sb2Se3crystals exothermically. Minimal charge transfer is observed between nanotube and the Sb2Se3crystals.

scholarly journals Towards Reconfigurable Electronics: Silicidation of Top-Down Fabricated Silicon Nanowires

2019 ◽  
Vol 9 (17) ◽  
pp. 3462 ◽  
Author(s):  
Muhammad Bilal Khan ◽  
Dipjyoti Deb ◽  
Jochen Kerbusch ◽  
Florian Fuchs ◽  
Markus Löffler ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Silicon Nanowires ◽  
Inductively Coupled Plasma ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Density Functional Theory Calculations ◽  
Silicide Phase ◽  
Top Down ◽  
Inductively Coupled ◽  
Transmission Electron

We present results of our investigations on nickel silicidation of top-down fabricated silicon nanowires (SiNWs). Control over the silicidation process is important for the application of SiNWs in reconfigurable field-effect transistors. Silicidation is performed using a rapid thermal annealing process on the SiNWs fabricated by electron beam lithography and inductively-coupled plasma etching. The effects of variations in crystallographic orientations of SiNWs and different NW designs on the silicidation process are studied. Scanning electron microscopy and transmission electron microscopy are performed to study Ni diffusion, silicide phases, and silicide–silicon interfaces. Control over the silicide phase is achieved together with atomically sharp silicide–silicon interfaces. We find that {111} interfaces are predominantly formed, which are energetically most favorable according to density functional theory calculations. However, control over the silicide length remains a challenge.

scholarly journals A combined DFT/topological analysis approach for modeling disordered solid electrolytes

2019 ◽  
Vol 201 ◽  
pp. 02005 ◽  
Author(s):  
Pavel Zolotarev ◽  
Nadezhda Nekrasova ◽  
Andrey Golov ◽  
Roman Eremin
Keyword(s):  
Density Functional ◽  
Topological Analysis ◽  
Density Functional Theory Calculations ◽  
Topological Descriptors ◽  
Elastic Band ◽  
Functional Theory ◽  
Ion Migration ◽  
Energy Characteristics ◽  
The Density Functional Theory ◽  
Band Method

In the scope of this study, the Ag2S·CdS·3SnS2 solid electrolyte disordered in the Cd/Sn sublattice is explored by means of the approach involving configurational space (CS) setting and first-principles calculations. Within the density functional theory calculations on the CS, the absolute differences in Ag vacancy formation energies up to 2.6 eV/cell were obtained for possible Cd/Sn dispositions. Subsequently, silver ion migration was modeled using the nudged elastic band method. The migration energies in the range of 0.250 to 2.993 eV/cell were obtained. By application of topological descriptors, namely, the relative disposition of Cd atoms and the number of Cd atoms in the vicinity of Ag vacancy, the reliable correlations were obtained between the Cd/Sn relative disposition and the calculated energy characteristics.

Fullerene C60 Films Cross-Linked with Octane-1,8-Dithiol: Preparation, Characterization and the Use as Template for Chemical Deposition of Gold Nanoparticles

2008 ◽  
Vol 8 (8) ◽  
pp. 3828-3837 ◽  
Author(s):  
Víctor Meza-Laguna ◽  
Elena V. Basiuk ◽  
Edgar Alvarez-Zauco ◽  
Taras Yu. Gromovoy ◽  
Oscar Amelines-Sarria ◽  
...  
Keyword(s):  
Gold Nanoparticles ◽  
Density Functional ◽  
Chemical Deposition ◽  
Density Functional Theory Calculations ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Covalent Bonds ◽  
Transmission Electron ◽  
Average Size ◽  
20 Nm

We report on the preparation of fullerene C60 thin films chemically cross-linked with octane-1,8-dithiol, which are capable of binding gold nanoparticles. The formation of a polymer was directly proved by means of laser desorption/ionization time-of-flight mass spectra, in which we observed the cleavage of fullerene–dithiol polymer at different bonds. Fourier-transform infrared, Raman and UV-visible spectra of the functionalized films exhibited notorious changes due to the formation of new covalent bonds between C60 molecules and bifunctional thiol. We further demonstrated that the dithiol-functionalized fullerene can be employed as a support for stable and homogeneous deposition of gold nanoparticles. Their average size is about 5 nm according to high-resolution transmission electron microscopy observations, and up to 20 nm, as found from scanning tunneling microscopy images. The proposed binding mechanism is through a strong coordination attachment between Au nanoclusters and sulfur donor atoms of the functionalized fullerene, as supported by density functional theory calculations.

First-Principles Studies of Oxygen Ion Migration Behavior for Different Valence B-site Ions Doped SrFeO3-δ Ceramic Membrane

2021 ◽  
Author(s):  
Sha Chen ◽  
Hongwei Cheng ◽  
Yanbo Liu ◽  
Xiaolu Xiong ◽  
Qiangchao Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Ceramic Membrane ◽  
Density Functional Theory Calculations ◽  
Migration Behavior ◽  
Functional Theory ◽  
Ion Migration ◽  
Oxygen Ion ◽  
Oxygen Ion Migration

Density functional theory calculations were performed to investigate the structural, electronic, and oxygen ion migration properties of B-site ions doped SrFeO3-δ perovskite (B = Al, Zr, Nb, and W) materials,...

scholarly journals Ultra-small rhenium clusters supported on graphene

2015 ◽  
Vol 17 (12) ◽  
pp. 7898-7906 ◽  
Author(s):  
Orlando Miramontes ◽  
Franco Bonafé ◽  
Ulises Santiago ◽  
Eduardo Larios-Rodriguez ◽  
Jesús J. Velázquez-Salazar ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Scanning Transmission Electron Microscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dark Field ◽  
High Angle ◽  
Functional Theory ◽  
Transmission Electron ◽  
Scanning Transmission ◽  
Annular Dark Field

In this work, the adsorption of very small rhenium clusters (2–13 atoms) supported on graphene was studied by high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM) in combination with density functional theory calculations.

scholarly journals Single-atom doping of MoS2 with manganese enables ultrasensitive detection of dopamine: Experimental and computational approach

2020 ◽  
Vol 6 (32) ◽  
pp. eabc4250 ◽  
Author(s):  
Yu Lei ◽  
Derrick Butler ◽  
Michael C. Lucking ◽  
Fu Zhang ◽  
Tunan Xia ◽  
...  
Keyword(s):  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Buffer Solution ◽  
Dopamine Detection ◽  
Transmission Electron ◽  
Scanning Transmission ◽  
Metal Dichalcogenides ◽  
Metal Doped

Two-dimensional transition metal dichalcogenides (TMDs) emerged as a promising platform to construct sensitive biosensors. We report an ultrasensitive electrochemical dopamine sensor based on manganese-doped MoS2 synthesized via a scalable two-step approach (with Mn ~2.15 atomic %). Selective dopamine detection is achieved with a detection limit of 50 pM in buffer solution, 5 nM in 10% serum, and 50 nM in artificial sweat. Density functional theory calculations and scanning transmission electron microscopy show that two types of Mn defects are dominant: Mn on top of a Mo atom (MntopMo) and Mn substituting a Mo atom (MnMo). At low dopamine concentrations, physisorption on MnMo dominates. At higher concentrations, dopamine chemisorbs on MntopMo, which is consistent with calculations of the dopamine binding energy (2.91 eV for MntopMo versus 0.65 eV for MnMo). Our results demonstrate that metal-doped layered materials, such as TMDs, constitute an emergent platform to construct ultrasensitive and tunable biosensors.

Pristine edge structures of T′′-phase transition metal dichalcogenides (ReSe2, ReS2) atomic layers

Nanoscale ◽  
2020 ◽  
Vol 12 (32) ◽  
pp. 17005-17012
Author(s):  
Xiya Chen ◽  
Bao Lei ◽  
Yong Zhu ◽  
Jiadong Zhou ◽  
Zheng Liu ◽  
...  
Keyword(s):  
Scanning Transmission Electron Microscopy ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Density Functional Theory Calculations ◽  
Microscopy Imaging ◽  
Functional Theory ◽  
Transmission Electron ◽  
Scanning Transmission ◽  
Metal Dichalcogenides ◽  
T Phase

Atomically sharp pristine edges of ReSe2 atomic layers were identified with scanning transmission electron microscopy imaging and density functional theory calculations.

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