Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Schottky barrier at graphene/metal oxide interfaces: insight from first-principles calculations.

ABSTRACT: Anode materials play an important role in determining the performance of lithium ion batteries. In experiment, graphene (GR)/metal oxide (MO) composites possess excellent electrochemical properties and are promising anode materials. Here we perform density functional theory calculations to explore the interfacial interaction between GR and MO. Our result reveals generally weak physical interactions between GR and several MOs (including Cu2O, NiO). The Schottky barrier height (SBH) in these metal/semiconductor heterostructures are computed using the macroscopically averaged electrostatic potential method, and the role of interfacial dipole is discussed. The calculated SBHs below 1 eV suggest low contact resistance; thus these GR/MO composites are favorable anode materials for better lithium ion batteries.

SUBMITTER: Cheng K

PROVIDER: S-EPMC5292957 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Schottky barrier formation and band bending revealed by first- principles calculations.

Project description:The formation of a Schottky barrier at the metal-semiconductor interface is widely utilised in semiconductor devices. With the emerging of novel Schottky barrier based nanoelectronics, a further microscopic understanding of this interface is in high demand. Here we provide an atomistic insight into potential barrier formation and band bending by ab initio simulations and model analysis of a prototype Schottky diode, i.e., niobium doped rutile titania in contact with gold (Au/Nb:TiO2). The local Schottky barrier height is found to vary between 0 and 1.26?eV depending on the position of the dopant. The band bending is caused by a dopant induced dipole field between the interface and the dopant site, whereas the pristine Au/TiO2 interface does not show any band bending. These findings open the possibility for atomic scale optimisation of the Schottky barrier and light harvesting in metal-semiconductor nanostructures.

| S-EPMC4464327 | biostudies-literature

Thermally Stable Amorphous Oxide-based Schottky Diodes through Oxygen Vacancy Control at Metal/Oxide Interfaces.

Project description:Amorphous oxide semiconductor (AOS)-based Schottky diodes have been utilized for selectors in crossbar array memories to improve cell-to-cell uniformity with a low-temperature process. However, thermal instability at interfaces between the AOSs and metal electrodes can be a critical issue for the implementation of reliable Schottky diodes. Under post-fabrication annealing, an excessive redox reaction at the ohmic interface can affect the bulk region of the AOSs, inducing an electrical breakdown of the device. Additionally, structural relaxation (SR) of the AOSs can increase the doping concentration at the Schottky interface, which results in a degradation of the rectifying performance. Here, we improved the thermal stability at AOS/metal interfaces by regulating the oxygen vacancy (VO) concentration at both sides of the contact. For a stable quasi-ohmic contact, a Cu-Mn alloy was introduced instead of a single component reactive metal. As Mn only takes up O in amorphous In-Ga-Zn-O (a-IGZO), excessive VO generation in bulk region of a-IGZO can be prevented. At the Schottky interfaces, the barrier characteristics were not degraded by thermal annealing as the Ga concentration in a-IGZO increased. Ga not only reduces the inherent VO concentration but also retards SR, thereby suppressing tunneling conduction and enhancing the thermal stability of devices.

| S-EPMC6536494 | biostudies-literature

Low-Power Graphene/ZnO Schottky UV Photodiodes with Enhanced Lateral Schottky Barrier Homogeneity.

Project description:The low-power, high-performance graphene/ZnO Schottky photodiodes were demonstrated through the direct sputter-growth of ZnO onto the thermally-cleaned graphene/SiO2/Si substrate at room temperature. Prior to the growth of ZnO, a thermal treatment of the graphene surface was performed at 280 °C for 10 min in a vacuum to desorb chemical residues that may serve as trap sites at the interface between graphene and ZnO. The device clearly showed a rectifying behavior with the Schottky barrier of ≈0.61 eV and an ideality factor of 1.16. Under UV illumination, the device exhibited the excellent photoresponse characteristics in both forward and reverse bias regions. When illuminating UV light with the optical power density of 0.62 mW/cm2, the device revealed a high on/off current ratio of >103 even at a low bias voltage of 0.1 V. For the transient characteristics upon switching of UV light pulses, the device represented a fast and stable photoresponse (i.e., rise time: 0.16 s, decay time: 0.19 s). From the temperature-dependent current-voltage characteristics, such an outstanding photoresponse characteristic was found to arise from the enhanced Schottky barrier homogeneity via the thermal treatment of the graphene surface. The results suggest that the ZnO/graphene Schottky diode holds promise for the application in high-performance low-power UV photodetectors.

| S-EPMC6566797 | biostudies-literature

Structure and chemistry of graphene oxide in liquid water from first principles.

Project description:Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modeling by classical approaches cannot properly describe chemical reactivity. Here, we bridge the gap between simple computational models and complex experimental systems, by realistic first-principles molecular simulations of graphene oxide (GO) in liquid water. We construct chemically accurate GO models and study their behavior in water, showing that oxygen-bearing functional groups (hydroxyl and epoxides) are preferentially clustered on the graphene oxide layer. We demonstrated the specific properties of GO in water, an unusual combination of both hydrophilicity and fast water dynamics. Finally, we evidence that GO is chemically active in water, acquiring an average negative charge of the order of 10 mC m-2. The ab initio modeling highlights the uniqueness of GO structures for applications as innovative membranes for desalination and water purification.

| S-EPMC7099009 | biostudies-literature

Physical Modeling of Gate-Controlled Schottky Barrier Lowering of Metal-Graphene Contacts in Top-Gated Graphene Field-Effect Transistors.

Project description:A new physical model of the gate controlled Schottky barrier height (SBH) lowering in top-gated graphene field-effect transistors (GFETs) under saturation bias condition is proposed based on the energy conservation equation with the balance assumption. The theoretical prediction of the SBH lowering agrees well with the experimental data reported in literatures. The reduction of the SBH increases with the increasing of gate voltage and relative dielectric constant of the gate oxide, while it decreases with the increasing of oxide thickness, channel length and acceptor density. The magnitude of the reduction is slightly enhanced under high drain voltage. Moreover, it is found that the gate oxide materials with large relative dielectric constant (>20) have a significant effect on the gate controlled SBH lowering, implying that the energy relaxation of channel electrons should be taken into account for modeling SBH in GFETs.

| S-EPMC4682133 | biostudies-other

Graphene as a Schottky Barrier Contact to AlGaN/GaN Heterostructures.

Project description:Electrical and noise properties of graphene contacts to AlGaN/GaN heterostructures were studied experimentally. It was found that graphene on AlGaN forms a high-quality Schottky barrier with the barrier height dependent on the bias. The apparent barrier heights for this kind of Schottky diode were found to be relatively high, varying within the range of ?b = (1.0-1.26) eV. AlGaN/GaN fin-shaped field-effect transistors (finFETs) with a graphene gate were fabricated and studied. These devices demonstrated ~8 order of magnitude on/off ratio, subthreshold slope of ~1.3, and low subthreshold current in the sub-picoamperes range. The effective trap density responsible for the 1/f low-frequency noise was found within the range of (1-5) · 1019 eV-1 cm-3. These values are of the same order of magnitude as reported earlier and in AlGaN/GaN transistors with Ni/Au Schottky gate studied as a reference in the current study. A good quality of graphene/AlGaN Schottky barrier diodes and AlGaN/GaN transistors opens the way for transparent GaN-based electronics and GaN-based devices exploring vertical electron transport in graphene.

| S-EPMC7560388 | biostudies-literature

Stress and Defect Effects on Electron Transport Properties at SnO2/Perovskite Interfaces: A First-Principles Insight

Project description:The structural and

| S-EPMC9096970 | biostudies-literature

First-principles calculations of inorganic metallocene nanowires.

Project description:Inspired by the recently synthesized inorganic metallocene derivatives Fe(P4)22-, we have identified four stable inorganic metallocene nanowires, MP4 (M = Sc, Ti, Cr and Fe) in configurations of either regular quadrangular prism (Q-type) or anticube (A-type), and further investigated their magnetic and electronic characteristics utilizing the first-principles calculation. It shows that CrP4 is a ferromagnetic metal, while other nanowires are semiconducting antiferromagnets with bandgaps of 0.44, 1.88, and 2.29 eV within the HSE06 level. It also shows that both ScP4 and TiP4 can be stabilized in the Q-type and A-type, corresponding to the antiferromagnetic and ferromagnetic ground states, respectively, indicating a configuration-dependent magnetism. The thermodynamic and lattice stabilities are confirmed by the ab initio molecular dynamics and phonon spectra. This study has unmasked the structural and physical properties of novel inorganic metallocene nanowires, and revealed their potential application in spintronics.

| S-EPMC10825901 | biostudies-literature

First-principles calculations on dislocations in MgO.

Project description:While ceramic materials are widely used in our society, their understanding of the plasticity is not fully understood. MgO is one of the prototypical ceramics, extensively investigated experimentally and theoretically. However, there is still controversy over whether edge or screw dislocations glide more easily. In this study, we directly model the atomic structures of the dislocation cores in MgO based on the first-principles calculations and estimate the Peierls stresses. Our results reveal that the screw dislocation on the primary slip system exhibits a smaller Peierls stress than the edge dislocation. The tendency is not consistent with metals, but rather with TiN, suggesting a characteristic inherent to rock-salt type materials.

| S-EPMC11370692 | biostudies-literature

New Zirconium Diboride Polymorphs-First-Principles Calculations.

Project description:Two new hypothetical zirconium diboride (ZrB 2 ) polymorphs: (hP6-P6 3 /mmc-space group, no. 194) and (oP6-Pmmn-space group, no. 59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and thermodynamic properties point of view. The proposed phases are thermodynamically stable (negative formation enthalpy). Studies of mechanical properties indicate that new polymorphs are less hard than the known phase (hP3-P6/mmm-space group, no. 191) and are not brittle. Analysis of phonon band structure and density of states (DOS) also show that the phonon modes have positive frequencies everywhere and the new ZrB 2 phases are not only mechanically but also dynamically stable. The estimated acoustic Debye temperature, Θ D , for the two new proposed ZrB 2 phases is about 760 K. The thermodynamic properties such as internal energy, free energy, entropy and constant-volume specific heat are also presented.

| S-EPMC7372453 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data