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At least 487 records · Page 27

Trap-assisted tunneling in aluminum-doped ZnO/indium oxynitride nanodot interlayer Ohmic contacts on p-GaN

This study developed an Ohmic contact formation method for a ZnO:Al (AZO) transparent conductive layer on p-GaN films involving the introduction of an indium oxynitride (InON) nanodot interlayer. An antisurfactant pretreatment was used to grow InON nanodots on p-GaN films in a RF magnetron sputtering system. A low specific contact resistance of 1.12 × 10{sup −4} Ω cm{sup 2} was achieved for a sample annealed at 500 °C for 30 s in nitrogen ambient and embedded with an InON nanodot interlayer with a nanodot density of 6.5 × 10{sup 8} cm{sup −2}. By contrast, a sample annealed in oxygen ambient exhibited non-Ohmic behavior. X-ray photoemission spectroscopy results showed that the oxygen vacancy (V{sub o}) in the InON nanodots played a crucial role in carrier transport. The fitting I–V characteristic curves indicated that the hopping mechanism with an activation energy of 31.6 meV and trap site spacing of 1.1 nm dominated the carrier transport in the AZO/InON nanodot/p-GaN sample. Because of the high density of donor-like oxygen vacancy defects at the InON nanodot/p-GaN interface, positive charges from the underlying p-GaN films were absorbed at the interface. This led to positive charge accumulation, creating a narrow depletion layer; therefore, carriers from the AZO layer passed through InON nanodots by hopping transport, and subsequently tunneling through the interface to enter the p-GaN films. Thus, AZO Ohmic contact can be formed on p-GaN films by embedding an InON nanodot interlayer to facilitate trap-assisted tunneling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On the scale of heterogeneity in composite electrodes of batteries

An electrode in cylindrical or pouch cell batteries contains millions of active particles embedded in a conductive network. Battery performance, such as voltage, capacity, and cyclic efficiency, is a collective response of the particle network. We use optical microscopy to measure the local, heterogeneous state of charge of individual particles upon charging and discharging. The optical reflectivity is proportional to Li composition in the ternary oxide LiNi x Mn y Co z O 2 (NMC) cathode. Through clustering analysis, we determine the scale of heterogeneity where a representative volume in the composite electrode contains 100 to 1,000 particles. The heterogeneous activity in the particle network can be described by Weibull defect population at the particle interface with the conductive matrix.

batteries↗

Molecular beam homoepitaxy of N-polar AlN: Enabling role of aluminum-assisted surface cleaning

N-polar aluminum nitride (AlN) is an important building block for next-generation high-power radio frequency electronics. We report successful homoepitaxial growth of N-polar AlN by molecular beam epitaxy (MBE) on large-area, cost-effective N-polar AlN templates. Direct growth without any in situ surface cleaning leads to films with inverted Al polarity. It is found that Al-assisted cleaning before growth enables the epitaxial film to maintain N-polarity. The grown N-polar AlN epilayer with its smooth, pit-free surface duplicates the structural quality of the substrate, as evidenced by a clean and smooth growth interface with no noticeable extended defects generation. Near band-edge photoluminescence peaks are observed at room temperature on samples with MBE-grown layers but not on the bare AlN templates, implying the suppression of nonradiative recombination centers in the epitaxial N-polar AlN.

42 ENGINEERING↗

Point defects introduced by InN alloying into In{sub x}Ga{sub 1-x}N probed using a monoenergetic positron beam

Native defects in In{sub x}Ga{sub 1-x}N (x = 0.06-0.14) grown by metal organic chemical vapor deposition were studied using a monoenergetic positron beam. Measurements of Doppler broadening spectra of the annihilation radiation as a function of incident positron energy for In{sub x}Ga{sub 1-x}N showed that vacancy-type defects were introduced with increasing InN composition, and the major defect species was identified as complexes between a cation vacancy and a nitrogen vacancy. The concentration of the divacancy, however, was found to be suppressed by Mg doping. The momentum distribution of electrons at the In{sub x}Ga{sub 1-x}N/GaN interface was close to that in defect-free GaN or In{sub x}Ga{sub 1-x}N, which was attributed to localization of positrons at the interface due to the built-in electric field, and to suppression of positron trapping by vacancy-type defects. We have also shown that the diffusion property of positrons is sensitive to an electric field near the In{sub x}Ga{sub 1-x}N/GaN interface.

36 MATERIALS SCIENCE↗

First-principles thermodynamics and defect kinetics guidelines for engineering a tailored RRAM device

Resistive Random Access Memories are among the most promising candidates for the next generation of non-volatile memory. Transition metal oxides such as HfOx and TaOx attracted a lot of attention due to their CMOS compatibility. Furthermore, these materials do not require the inclusion of extrinsic conducting defects since their operation is based on intrinsic ones (oxygen vacancies). Using Density Functional Theory, we evaluated the thermodynamics of the defects formation and the kinetics of diffusion of the conducting species active in transition metal oxide RRAM materials. The gained insights based on the thermodynamics in the Top Electrode, Insulating Matrix and Bottom Electrode and at the interfaces are used to design a proper defect reservoir, which is needed for a low-energy reliable switching device. The defect reservoir has also a direct impact on the retention of the Low Resistance State due to the resulting thermodynamic driving forces. The kinetics of the diffusing conducting defects in the Insulating Matrix determine the switching dynamics and resistance retention. The interface at the Bottom Electrode has a significant impact on the low-current operation and long endurance of the memory cell. Our first-principles findings are confirmed by experimental measurements on fabricated RRAM devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Degradation Mode Identification by Photocarrier Lifetime Spectroscopy on Devices and Test Structures

In this presentation, I examine the basic concepts of the device physics that can be used to distinguish various degradation and recovery modes on a cell level. The known degradation modes (bulk LeTID and LID, UVID, etc.) are due to defects and impurities that cause the photocarrier recombination according to Shockley-Reed-Hall (SRH) statistics. The SRH recombination rate strongly depends on the balance of electron and hole capture rates into the defects, which in turn, are governed by their local concentrations. The strongest recombination takes place at approximately equal concentrations of electrons and holes, while at low injection conditions (when one type of carrier dominates) the SRH recombination is suppressed. For cell degradation modes that affect the passivated interface (UVID, H-induced TOPCon contact degradation) the defects are at the interface under low-injection conditions due to either high local doping or the adjacent built-in charge in the dielectric. This mode is characterized by changes in the "diode prefactor" J01 slope in the inverse lifetime-injection level curve. In contrast, bulk degradation (LeTID, LID) affects bulk lifetime, with J01 slope unchanged. Carrier lifetime - injection level plots therefore serve as clear indicators of different degradation modes and are shown by experimental examples.

14 SOLAR ENERGY↗

Quantum defects in silicon

The dataset used in the publication titled “High-throughput identification of spin-photon interfaces in silicon. Using an automated first-principles computational workflow, we construct a dataset that details simple charged defects in silicon that are relevant for spin-photon interface applications. It encompasses properties vital for quantum defect design, including charged defect stability, excitation energy (determined using the single-shot hybrid functional approach), emission brightness, electronic structures, and more. The dataset encompasses all charged defects stable within the energy gap. We emphasized the importance of defect-bound excitons as telecom band emitters and proposed promising candidates for spin-photon interfaces.

36 MATERIALS SCIENCE↗

Anti-phase boundaries at the SrTiO{sub 3}/Si(001) interface studied using aberration-corrected scanning transmission electron microscopy

In this work, the atomic structure of anti-phase boundary defects at the SrTiO{sub 3}/Si (001) interface is investigated by aberration-corrected scanning transmission electron microscopy. Atomic-resolution images reveal an abrupt SrTiO{sub 3}/Si interface with no intermediate oxide layer. Both single and double Si atomic columns (“dumbbells”) from different terraces of the Si(001) surface are visible at the interface. Anti-phase boundaries (APB) consisting of two adjacent TiO{sub 2} planes in the SrTiO{sub 3} (STO) film resulting either from Si surface steps or from the merging of crystalline domains from different surface nucleation sites are identified. These APBs occur on either {110} or {010} planes and both types have displacement vectors of a{sub STO}/2〈110〉.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Nematic-Field-Driven Positioning of Particles in Liquid Crystal Droplets

Common nematic oils, such as 5CB, experience planar anchoring at aqueous interfaces. When these oils are emulsified, this anchoring preference and the resulting topological constraints lead to the formation of droplets that exhibit one or two point defects within the nematic phase. Here, we explore the interactions of adsorbed particles at the aqueous interface through a combination of experiments and coarse-grained modeling, and demonstrate that surface-active particles, driven by elastic forces in the droplet, readily localize to these defect regions in a programmable manner. When droplets include two nanoparticles, these preferentially segregate to the two poles, thereby forming highly regular dipolar structures that could serve for hierarchical assembly of functional structures. Finally, addition of sufficient concentrations of surfactant changes the interior morphology of the droplet, but pins defects to the interface, resulting in aggregation of the two particles.

42 ENGINEERING↗

A low thermal impact annealing process for SiO{sub 2}-embedded Si nanocrystals with optimized interface quality

Silicon nanocrystals (Si NCs) for 3rd generation photovoltaics or optoelectronic applications can be produced by several industrially compatible physical or chemical vapor deposition technologies. A major obstacle for the integration into a fabrication process is the typical annealing to form and crystallize these Si quantum dots (QDs) which involves temperatures ≥1100 °C for 1 h. This standard annealing procedure allows for interface qualities that correspond to more than 95% dangling bond defect free Si NCs. We study the possibilities to use rapid thermal annealing (RTA) and flash lamp annealing to crystallize the Si QDs within seconds or milliseconds at high temperatures. The Si NC interface of such samples exhibits huge dangling bond defect densities which makes them inapplicable for photovoltaics or optoelectronics. However, if the RTA high temperature annealing is combined with a medium temperature inert gas post-annealing and a H{sub 2} passivation, luminescent Si NC fractions of up to 90% can be achieved with a significantly reduced thermal load. A new figure or merit, the relative dopant diffusion length, is introduced as a measure for the impact of a Si NC annealing procedure on doping profiles of device structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Giant persistent photoconductivity in BaTiO{sub 3}/TiO{sub 2} heterostructures

The persistent photoconductivity (PPC) effect in nanotube arrays of barium titanate and TiO{sub 2} (BTO/TiO{sub 2}NT) was studied at room temperature under daylight illumination. The BTO/TiO{sub 2}NT heterostructures exhibited a giant PPC effect that was six orders of magnitude higher than the dark conductivity, followed by a slow relaxation for 3 h. The PPC in this material was explained by the existence of defects at the surfaces and the interfaces of the investigated heterostructures. The sample was prepared using a two-step synthesis: the anodization of a Ti-foil and a subsequent hydrothermal synthesis. The structural and electrical characteristics were studied by micro-Raman spectroscopy, field-emission-gun scanning electron microscopy, and impedance spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Defects, Entropy, and the Stabilization of Alternative Phase Boundary Orientations in Battery Electrode Particles

Using a novel statistical approach that efficiently explores the space of possible defect configurations, our present study investigates the chemomechanical coupling between interfacial structural defects and phase boundary alignments within phase-separating electrode particles. Applied to the battery cathode material Li X FePO 4 as an example, the theoretical analysis reveals that small, defect-induced deviations from an ideal interface can lead to dramatic shifts in the orientations of phase boundaries between Li-rich and Li-lean phases, stabilizing otherwise unfavorable orientations. Significantly, this stabilization arises predominantly from configurational entropic factors associated with the presence of the interfacial defects rather than from absolute energetic considerations. The specific entropic factors pertain to the diversity of defect configurations and their contributions to rotational/orientational rigidity of phase boundaries. Comparison of the predictions with experimental observations indicates that the additional entropy contributions indeed play a dominant role under actual cycling conditions, leading to the conclusion that interfacial defects must be considered when analyzing the stability and evolution kinetics of the internal phase microstructure of strongly phase-separating systems. Possible implications for tuning the kinetics of (de)lithiation based on selective defect incorporation are discussed. Ultimately, this understanding can be generalized to the chemomechanics of other defective solid phase boundaries.

25 ENERGY STORAGE↗

Electronic Structure of the Au Nanoparticle-TiO 2 Heterojunction: Influence of Nanoparticle Size, Shape, Oxygen Vacancies, and Temperature

The electronic structure of the gold nanoparticle-titanium dioxide (AuNP-TiO 2 ) heterojunction plays a critical role for charge transfer and recombination dynamics that underpin its photocatalytic function. However, building a representative model to capture the key physics remains a significant challenge. Here, we investigate the influence of the AuNP size and shape, as well as oxygen vacancy (V O ) defects at the anatase-phase TiO 2 (101) surface and the temperature of the heterojunction, on its interfacial electronic properties. Using density functional theory (DFT), we compare the closed-shell Au 20 and open-shell Au 19 clusters interfaced with pristine and V O defect TiO 2 surfaces. We find that the presence of a V O defect transforms pure TiO 2 from a p-type to an n-type semiconductor, reversing the interfacial band bending from downward to upward. For the heterosystem, density of states (DOS) analysis shows that V O minimally affects the open-shell Au 19 -TiO 2 system, but it significantly alters the closed-shell Au 20 -TiO 2 system, converting it from p-type to n-type at the Γ-point at 0 K. Furthermore, ab initio molecular dynamics (AIMD) simulations at 300 K reveal significant thermal fluctuations in AuNP positions relative to the TiO 2 surface. These fluctuations result in dynamic variations in the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in all systems studied: Au 19 NP-Pristine TiO 2 , Au 20 NP-Pristine TiO 2 , Au 19 NP-V O defect TiO 2 , and Au 20 NP-V O defect TiO 2 . Complementary Bader charge analysis performed at both 0 K and finite-temperature AIMD snapshots supports the emergence of an upward band bending and the formation of a Schottky barrier at the V O containing heterojunctions. Notably, we find that at finite temperature, an Au atom can dynamically passivate the V O , leading to a pronounced widening of the HOMO-LUMO gap in the AuNP-V O defect TiO 2 heterojunctions. Our computational findings underscore the pivotal role of the V O defect and thermal effects in modulating interfacial band alignment, electronic states, and HOMO-LUMO gaps, providing insights for designing Au-TiO 2 heterojunctions with tailored electronic properties.

Mora Perez, Carlos [Lawrence Berkeley National Lab↗

A Micro-scale Numerical Investigation of Internal and Interfacial Void Defects in Adhesive on Failure Behavior of Adhesively-Bonded Materials with Rough Surfaces

This paper studied the effects of air void defects on the failure behavior of adhesively-bonded materials under global shear via micro-scale computational modeling. The numerical results indicated that interfacial void defects can largely facilitate interfacial debonding of a weaker adherend/adhesive interface under shear. However, this is not the case for a stronger adherend/adhesive interface, showing the reduction on the nominal shear strength of an adhesive joint is mainly due to internal void defects. The reduced bonding performance due to voids can be improved by leveraging an appropriate surface roughness. This preliminary investigation is a first step to better understand the micro-mechanics of interfacial failure in the adhesion of a roughened/patterned adherend via surface modification(s) and an adhesive, and also shows the importance of minimizing interfacial void defects in particular at a weaker adherend/adhesive interface via different techniques.

Qiao, Yao↗

Influence of electrical field on the susceptibility of gallium nitride transistors to proton irradiation

Radiation susceptibility of electronic devices is commonly studied as a function of radiation energetics and device physics. Often overlooked is the presence or magnitude of the electrical field, which we hypothesize to play an influential role in low energy radiation. Accordingly, we present a comprehensive study of low-energy proton irradiation on gallium nitride high electron mobility transistors (HEMTs), turning the transistor ON or OFF during irradiation. Commercially available GaN HEMTs were exposed to 300 keV proton irradiation at fluences varying from 3.76 × 10 12 to 3.76 × 10 14 cm 2 , and the electrical performance was evaluated in terms of forward saturation current, transconductance, and threshold voltage. The results demonstrate that the presence of an electrical field makes it more susceptible to proton irradiation. The decrease of 12.4% in forward saturation and 19% in transconductance at the lowest fluence in ON mode suggests that both carrier density and mobility are reduced after irradiation. Additionally, a positive shift in threshold voltage (0.32 V and 0.09 V in ON and OFF mode, respectively) indicates the generation of acceptor-like traps due to proton bombardment. high-resolution transmission electron microscopy and energy dispersive x-ray spectroscopy analysis reveal significant defects introduction and atom intermixing near AlGaN/GaN interfaces and within the GaN layer after the highest irradiation dose employed in this study. According to in-situ Raman spectroscopy, defects caused by irradiation can lead to a rise in self-heating and a considerable increase in (∼750 times) thermoelastic stress in the GaN layer during device operation. The findings indicate device engineering or electrical biasing protocol must be employed to compensate for radiation-induced defects formed during proton irradiation to improve device durability and reliability.

gallium nitride↗

Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation

Abstract Silicon-based layered nanocomposites, comprised of covalent-metal interfaces, have demonstrated elevated resistance to radiation. The amorphization of the crystalline silicon sublayer during irradiation and/or heating can provide an additional mechanism for accommodating irradiation-induced defects. In this study, we investigated the mechanical strength of irradiated Si-based nanocomposites using atomistic modeling. We first examined dose effects on the defect evolution mechanisms near silicon-gold crystalline and amorphous interfaces. Our simulations reveal the growth of an emergent amorphous interfacial layer with increasing dose, a dominant factor mitigating radiation damage. We then examined the effect of radiation on the mechanical strength of silicon-gold multilayers by constructing yield surfaces. These results demonstrate a rapid onset strength loss with dose. Nearly identical behavior is observed in bulk gold, a phenomenon that can be rooted to the formation of radiation-induced stacking fault tetrahedra which dominate the dislocation emission mechanism during mechanical loading. Taken together, these results advance our understanding of the interaction between radiation-induced point defects and metal-covalent interfaces.

36 MATERIALS SCIENCE↗

Structural and electrophysical properties of In{sub 0.52}Al{sub 0.48}As/In{sub 0.53}Ga{sub 0.47}As/In{sub 0.52}Al{sub 0.48}As/InP HEMT nanoheterostructures with different combinations of InAs and GaAs inserts in quantum well

A complex investigation of structural and electrical properties of In{sub 0.52}Al{sub 0.48}As/In{sub y}Ga{sub 1−y}As/In{sub 0.52}Al{sub 0.48}As nanoheterostructures on InP substrates containing thin InAs and GaAs inserts in a quantum well (QW) has been performed. The GaAs nanolayers are grown at the QW boundaries between InGaAs and InAlAs layers, while the double InAs inserts are grown in InGaAs layers symmetrically with respect to the QW center. The layer and interface structures have been studied by transmission electron microscopy. It is shown that, when using the proposed epitaxial growth conditions, the introduction of ∼1.2-nm-thick InAs nanoinserts into the InGaAs QW and a ∼1-nm-thick GaAs nanobarrier at the QW boundaries does not induce structural defects. The diffusion of the InAlAs/InGaAs interface (2–3 monolayers) and InAs/InGaAs nanoinsert interface (1–2 monolayers) has been estimated. Measured Hall mobilities and electron concentrations in structures with different combinations of InAs and GaAs inserts have been analyzed using calculated energy band diagrams and electron density distributions. It is found that the photoluminescence spectra of the structures under study have differences caused by specific structural features of coupled QWs (specifically, the change in the In molar fraction due to InAs inserts and the change in the QW thickness due to GaAs transition barriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic properties of MoS2 / MoOx interfaces: Implications in Tunnel Field Effect Transistors and Hole Contacts

In an electronic device based on two dimensional (2D) transitional metal dichalcogenides (TMDs), finding a low resistance metal contact is critical in order to achieve the desired performance. However, due to the unusual Fermi level pinning in metal/2D TMD interface, the performance is limited. Here, we investigate the electronic properties of TMDs and transition metal oxide (TMO) interfaces (MoS 2 /MoO 3 ) using density functional theory (DFT). Our results demonstrate that, due to the large work function of MoO 3 and the relative band alignment with MoS 2 , together with small energy gap, the MoS 2 /MoO 3 interface is a good candidate for a tunnel field effect (TFET)-type device. Moreover, if the interface is not stoichiometric because of the presence of oxygen vacancies in MoO 3 , the heterostructure is more suitable for p-type (hole) contacts, exhibiting an Ohmic electrical behavior as experimentally demonstrated for different TMO/TMD interfaces. Our results reveal that the defect state induced by an oxygen vacancy in the MoO3 aligns with the valance band of MoS 2 , showing an insignificant impact on the band gap of the TMD. This result highlights the role of oxygen vacancies in oxides on facilitating appropriate contacts at the MoS 2 and MoO x (x < 3) interface, which consistently explains the available experimental observations.

36 MATERIALS SCIENCE↗