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Cho, Kyeongjae

Publications and source records attributed to Cho, Kyeongjae.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Direct Imaging of Asymmetric Interfaces and Electrostatic Potentials inside a Hafnia–Zirconia Ferroelectric Nanocapacitor

In hafnia-based thin-film ferroelectric devices, chemical phenomena during growth and processing, such as oxygen vacancy formation and interfacial reactions, appear to strongly affect device performance. However, the correlation between the structure, chemistry, and electrical potentials at the nanoscale in these devices is not fully known, making it difficult to understand their influence on device properties. Here, we directly image the composition and electrostatic potential with nanometer resolution in the cross section of a nanocrystalline W/Hf 0.5 Zr 0.5 O 2−δ (HZO)/W ferroelectric capacitor using multimodal electron microscopy. This reveals a 1.4 nm wide tungsten suboxide interfacial layer formed at the bottom interface during fabrication, which introduces a potential dip and leads to asymmetric switching fields. Additionally, we compare the measured potentials to DFT calculations and find it is nearly 3 V lower than expected in the HZO, which appears to be caused by oxygen vacancies and a resulting negative built-in potential. In conclusion, these chemical and electrostatic details are important to characterize and tune to achieve high-performance ferroelectric devices.

Defects in solids↗
DOE OSTI2024

Lossless Phonon Transition Through GaN‐Diamond and Si‐Diamond Interfaces

Abstract Advancing Silicon (Si) technology beyond Moore's law through 3D architectures requires highly efficient heat management methods compatible with foundry processes. While continued increases in transistor density can be achieved through 3D architectures, self‐heating in the upper tiers degrades the performance. Self‐heating is a critical problem for high‐power, high‐frequency, wide bandgap, and ultra‐wide bandgap devices as well. Diamond, known for its exceptional thermal conductivity, offers a viable solution in both these cases. Since thermal boundary resistance (between the channel/junction and diamond plays a crucial role in overall thermal resistance, this study investigates various dielectrics for interface engineering, such as Silicon dioxide (SiO 2 ), amorphous‐ Silicon Carbide (a‐SiC), and Silicon Nitride (SiN x ), to make a phonon bridge at gallium nitride (GaN)‐diamond and Si‐diamond interfaces. The a‐SiC interlayer reduces diamond/GaN (<5 m 2 K per GW) and diamond/Si (<2 m 2 K per GW) thermal boundary resistances by linking low‐ and high‐frequency phonons, boosting phonon transport through the interface. Engineered interfaces enhance heat spreading from the channel/junction and rule out premature failure.

Malakoutian, Mohamadali↗
DOE OSTI2023

Local ordering in Ge/Ge–Sn semiconductor alloy core/shell nanowires revealed by extended x-ray absorption fine structure (EXAFS)

Short-range atomic order in semiconductor alloys is a relatively unexplored topic that may promote design of new materials with unexpected properties. Here, local atomic ordering is investigated in Ge–Sn alloys, a group-IV system that is attractive for its enhanced optoelectronic properties achievable via a direct gap for Sn concentrations exceeding ≈10 at. %. The substantial misfit strain imposed on Ge–Sn thin films during growth on bulk Si or Ge substrates can induce defect formation; however, misfit strain can be accommodated by growing Ge–Sn alloy films on Ge nanowires, which effectively act as elastically compliant substrates. In this work, Ge core/Ge 1–x Sn x (x ≈ 0.1) shell nanowires were characterized with extended x-ray absorption fine structure (EXAFS) to elucidate their local atomic environment. Simultaneous fitting of high-quality EXAFS data collected at both the Ge K-edge and the Sn K-edge reveals a large (≈ 40%) deficiency of Sn in the first coordination shell around a Sn atom relative to a random alloy, thereby providing the first direct experimental evidence of significant short-range order in this semiconductor alloy system. Furthermore, comparison of path length data from the EXAFS measurements with density functional theory simulations provides alloy atomic structures consistent with this conclusion.

36 MATERIALS SCIENCE↗
DOE OSTI2022

More Powerful Twistron Carbon Nanotube Yarn Mechanical Energy Harvesters

We report that stretching a coiled carbon nanotube (CNT) yarn can provide large, reversible electrochemical capacitance changes, which convert mechanical energy to electricity. Here, it is shown that the performance of these “twistron” harvesters can be increased by optimizing the alignment of precursor CNT forests, plastically stretching the precursor twisted yarn, applying much higher tensile loads during precoiling twist than for coiling, using electrothermal pulse annealing under tension, and incorporating reduced graphene oxide nanoplates. The peak output power for a 1 and a 30 Hz sinusoidal deformation are 0.73 and 3.19 kW kg -1 , respectively, which are 24- and 13-fold that of previous twistron harvesters at these respective frequencies. This performance at 30 Hz is over 12-fold that of other prior-art mechanical energy harvesters for frequencies between 0.1 and 600 Hz. The maximum energy conversion efficiency is 7.2-fold that for previous twistrons. Twistron anode and cathode yarn arrays are stretched 180° out-of-phase by locating them in the negative and positive compressibility directions of hinged wine-rack frames, thereby doubling the output voltage and reducing the input mechanical energy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Atomic-Scale Imaging of Polarization Switching in an (Anti-)Ferroelectric Memory Material: Zirconia (ZrO2)

Direct, atomic-scale visualization of polarization switching in a functional, polycrystalline, binary oxide via in-situ high-resolution transmission electron microscopy (HRTEM) biasing is reported for the first time. Antiferroelectric (AFE) ZrO2 was used as the model system, which is important for commercial DRAMs and as emerging NVMs (through work-function engineering). We observed (1) clear shifting and coalescing of domains within a single grain, and (2) dramatic changes of the atomic arrangements and crystalline phases—both at voltages above the critical voltage measured for AFE switching. Similar synergistic in-situ structural-electrical characterization can pave the way to understand and engineer microscopic mechanisms for retention, fatigue, variability, sub-coercive switching and analog states in ferroelectric and AFE-based memory devices.

Lombardo, Sarah↗
DOE OSTI2020

Reversible Anionic Redox Activities in Conventional LiNi 1/3 Co 1/3 Mn 1/3 O 2 Cathodes

Abstract Redox reactions of oxygen have been considered critical in controlling the electrochemical properties of lithium‐excessive layered‐oxide electrodes. However, conventional electrode materials without overlithiation remain the most practical. Typically, cationic redox reactions are believed to dominate the electrochemical processes in conventional electrodes. Herein, we show unambiguous evidence of reversible anionic redox reactions in LiNi 1/3 Co 1/3 Mn 1/3 O 2 . The typical involvement of oxygen through hybridization with transition metals is discussed, as well as the intrinsic oxygen redox process at high potentials, which is 75 % reversible during initial cycling and 63 % retained after 10 cycles. Our results clarify the reaction mechanism at high potentials in conventional layered electrodes involving both cationic and anionic reactions and indicate the potential of utilizing reversible oxygen redox reactions in conventional layered oxides for high‐capacity lithium‐ion batteries.

Lee, Gi‐Hyeok↗
DOE OSTI2020

Altered Stability and Degradation Pathway of CH 3 NH 3 PbI 3 in Contact with Metal Oxide

Degradation in CH 3 NH 3 PbI 3 (MAPbI 3 ), when in contact with commonly used metal oxide transport layer materials in optoelectronic devices, is explored experimentally and theoretically. On the basis of the decomposition temperature, the interfacial stability decreases in the following order: MAPbI 3 + TiO 2 ~ MAPbI 3 alone > MAPbI 3 + SnO 2 > MAPbI 3 + NiO, consistent with thermodynamic data. When MAPbI 3 contacts NiO or SnO 2 , experimental results unequivocally show interfacial decomposition occurs at a lower temperature than bulk decomposition and produces different degradation products. Density functional theory calculations reveal an altered reaction pathway on oxide surfaces and elucidate the difference between NiO and TiO 2 . Furthermore, these results pinpoint the importance of understanding the interaction between halide perovskite and other materials used in a device to achieve intrinsically stable devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Reversible Anionic Redox Activities in Conventional LiNi 1/3 Co 1/3 Mn 1/3 O 2 Cathodes

Redox reactions of oxygen have been considered critical in controlling the electrochemical properties of lithium-excessive layered-oxide electrodes. However, conventional electrode materials without overlithiation remain the most practical. Typically, cationic redox reactions are believed to dominate the electrochemical processes in conventional electrodes. Herein, we show unambiguous evidence of reversible anionic redox reactions in LiNi 1/3 Co 1/3 Mn 1/3 O 2 . The typical involvement of oxygen through hybridization with transition metals is discussed, as well as the intrinsic oxygen redox process at high potentials, which is 75 % reversible during initial cycling and 63% retained after 10 cycles. Our results clarify the reaction mechanism at high potentials in conventional layered electrodes involving both cationic and anionic reactions and indicate the potential of utilizing reversible oxygen redox reactions in conventional layered oxides for high-capacity lithium-ion batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2002

Tensile Yielding of Multi-Wall Carbon Nanotube

The tensile yielding of multiwall carbon nanotubes (MWCNTs) has been studied using Molecular Dynamics simulations and a Transition State Theory based model. We find a strong dependence of the yielding on the strain rate. A critical strain rate has been predicted above/below which yielding strain of a MWCNT is larger/smaller than that of the corresponding single-wall carbon nanotubes. At experimentally feasible strain rate of 1% /hour and T = 300K, the yield strain of a MWCNT is estimated to be about 3-4 % higher than that of an equivalent SWCNT (Single Wall Carbon Nanotube), in good agreement with recent experimental observations.

Wei, Chenyu↗
NASA NTRS2002

Computational Nanomechanics of Carbon Nanotubes and Composites

Nanomechanics of individual carbon and boron-nitride nanotubes and their application as reinforcing fibers in polymer composites has been reviewed with interplay of theoretical modeling, computer simulations and experimental observations. The emphasis in this work is on elucidating the multi-length scales of the problems involved, and of different simulation techniques that are needed to address specific characteristics of individual nanotubes and nanotube polymer-matrix interfaces. Classical molecular dynamics simulations are shown to be sufficient to describe the generic behavior such as strength and stiffness modulus but are inadequate to describe elastic limit and nature of plastic buckling at large strength. Quantum molecular dynamics simulations are shown to bring out explicit atomic nature dependent behavior of these nanoscale materials objects that are not accessible either via continuum mechanics based descriptions or through classical molecular dynamics based simulations. As examples, we discus local plastic collapse of carbon nanotubes under axial compression and anisotropic plastic buckling of boron-nitride nanotubes. Dependence of the yield strain on the strain rate is addressed through temperature dependent simulations, a transition-state-theory based model of the strain as a function of strain rate and simulation temperature is presented, and in all cases extensive comparisons are made with experimental observations. Mechanical properties of nanotube-polymer composite materials are simulated with diverse nanotube-polymer interface structures (with van der Waals interaction). The atomistic mechanisms of the interface toughening for optimal load transfer through recycling, high-thermal expansion and diffusion coefficient composite formation above glass transition temperature, and enhancement of Young's modulus on addition of nanotubes to polymer are discussed and compared with experimental observations.

Srivastava, Deepak↗
NASA NTRS2001

Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites

Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and van der Waals forces for polymer-nanotube interface have been used to investigate thermal expansion and diffusion characteristics of carbon nanotube-polyethylene composites. Addition of carbon nanotubes to polymer matrix is found to significantly increase the glass transition temperature Tg, and thermal expansion and diffusion coefficients in the composite above Tg. The increase has been attributed to the temperature dependent increase of the excluded volume for the polymer chains, and the findings could have implications in the composite processing, coating and painting applications.

Wei, Chengyu↗
NASA NTRS2001

Endo-Fullerene and Doped Diamond Nanocrystallite Based Models of Qubits for Solid-State Quantum Computers

Models of encapsulated 1/2 nuclear spin H-1 and P-31 atoms in fullerene and diamond nanocrystallite, respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits (qubits) in solid-state quantum computers. A H-1 atom encapsulated in a fully deuterated fullerene, C(sub 20)D(sub 20), forms the first model system and ab-initio calculation shows that H-1 atom is stable in atomic state at the center of the fullerene with a barrier of about 1 eV to escape. A P-31 atom positioned at the center of a diamond nanocrystallite is the second model system, and 3 1P atom is found to be stable at the substitutional site relative to interstitial sites by 15 eV, Vacancy formation energy is 6 eV in diamond so that substitutional P-31 atom will be stable against diffusion during the formation mechanisms within the nanocrystallite. The coupling between the nuclear spin and weakly bound (valance) donor electron coupling in both systems is found to be suitable for single qubit applications, where as the spatial distributions of (valance) donor electron wave functions are found to be preferentially spread along certain lattice directions facilitating two or more qubit applications. The feasibility of the fabrication pathways for both model solid-state qubit systems within practical quantum computers is discussed with in the context of our proposed solid-state qubits.

Park, Seongjun↗
NASA NTRS2001

Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

Srivastava, Deepak↗
NASA NTRS2000

Curvature Dependent Reactivity of Fullerenes and Nanotubes

Dependence of pyramidalization angle, examples of nanotube surfaces, internal and external reactivity, and binding energies are some of the topics discussed in this conference presentation preprint. Final conclusions include the relationship between the pyramidal angle of the surface and its associated external reaction energy.

Park, Seongjun↗