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Shimojo, Fuyuki

Publications and source records attributed to Shimojo, Fuyuki.

34 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Tellurene Photodetector with High Gain and Wide Bandwidth

Two-dimensional (2D) semiconductors have been extensively explored as a new class of materials with great potential. In particular, black phosphorus (BP) has been considered to be a strong candidate for applications such as high-performance infrared photodetectors. However, the scalability of BP thin film is still a challenge, and its poor stability in the air has hampered the progress of the commercialization of BP devices. Herein, we report the use of hydrothermal-synthesized and air-stable 2D tellurene nanoflakes for broadband and ultrasensitive photodetection. The tellurene nanoflakes show high hole mobilities up to 458 cm 2 /V·s at ambient conditions, and the tellurene photodetector presents peak extrinsic responsivity of 383 A/W, 19.2 mA/W, and 18.9 mA/W at 520 nm, 1.55 μm, and 3.39 μm light wavelength, respectively. Because of the photogating effect, high gains up to 1.9 × 10 3 and 3.15 × 10 4 are obtained at 520 nm and 3.39 μm wavelength, respectively. At the communication wavelength of 1.55 μm, the tellurene photodetector exhibits an exceptionally high anisotropic behavior, and a large bandwidth of 37 MHz is obtained. The photodetection performance at different wavelength is further supported by the corresponding quantum molecular dynamics (QMD) simulations. Our approach has demonstrated the air-stable tellurene photodetectors that fully cover the short-wave infrared band with ultrafast photoresponse.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to $α$-Ag 2 Se

First-principles molecular dynamics (FPMD) simulations are highly accurate, but due to their high calculation cost, the computational scale is often limited to hundreds of atoms and few picoseconds under specific temperature and pressure conditions. As such, we present here the guidelines for creating artificial neural network empirical interatomic potential (ANN potential) trained with such a limited FPMD data, which can perform long time scale MD simulations at least under the same conditions. The FPMD data for training are prepared on the basis of the convergence of radial distribution function [$g(r)$]. While training the ANN using total energy and atomic forces of the FPMD data, the error of pressure is also monitored and minimized. To create further robust potential, we add a small amount of FPMD data to reproduce the interaction between two atoms that are close to each other. ANN potentials for $α$-Ag 2 Se were created as an application example, and it has been confirmed that not only $g(r)$ and mean square displacements but also the specific heat requiring a long time scale simulation matched the FPMD and the experimental values. In addition, the MD simulation using the ANN potential achieved over 10 4 acceleration over the FPMD one. The guidelines proposed here mitigate the creation difficulty of the ANN potential, and a lot of FPMD data sleeping on the hard disk after the research may be put on the front stage again.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Optical Control of Non-Equilibrium Phonon Dynamics

The light-induced selective population of short-lived far-from-equilibrium vibration modes is a promising approach for controlling ultrafast and irreversible structural changes in functional nanomaterials. This requires a detailed understanding of the dynamics and evolution of these phonon modes and their coupling to the excited-state electronic structure. Here, we combine femtosecond mega-electronvolt electron diffraction experiments on a prototypical layered material, MoTe 2 , with non-adiabatic quantum molecular dynamics simulations and ab initio electronic structure calculations to show how non-radiative energy relaxation pathways for excited electrons can be tuned by controlling the optical excitation energy. We show how the dominant intravalley and intervalley scattering mechanisms for hot and band-edge electrons leads to markedly different transient phonon populations evident in electron diffraction patterns. This understanding of how tuning optical excitations affect phonon populations and atomic motion is critical for efficiently controlling light-induced structural transitions of optoelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface X-ray scattering

Ultrafast X-ray scattering is one of the primary tools to track intrinsic crystallographic evolution with atomic accuracy in real time. However, its application to study nonequilibrium structural properties at the two-dimensional limit remains a long-standing challenge due to a significant reduction of diffraction volume and complexity of data analysis. Here, we report femtosecond surface X-ray diffraction in combination with crystallographic model-refinement calculations to quantify the ultrafast structural dynamics of monolayer WSe 2 crystals supported on a substrate. We found the absorbed optical photon energy is preferably coupled to the in-plane lattice vibrations within one picosecond whereas the out-of-plane lattice vibration amplitude remains unchanged during the first ten picoseconds. The model-assisted fitting suggests an asymmetric intralayer spacing change upon excitation. The observed nonequilibrium anisotropic structural dynamics agrees with first-principles modelling in both real and momentum space, marking the distinct structural dynamics of monolayer crystals from their bulk counterparts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Semiconductor–metal structural phase transformation in MoTe 2 monolayers by electronic excitation

Optical modulation of the crystal structure and materials properties is an increasingly important technique for functionalization of two-dimensional and layered semiconductors, where traditional methods like chemical doping are ineffective. Controllable transformation between the semiconducting (H) and semimetallic (T') polytypes of transition metal chalcogenide monolayers is of central importance to two-dimensional electronics, and thermally-driven and strain-driven examples of this phase transformation have been previously reported. Yet, the possibility of a H–T' phase transformation driven by electronic or optical excitation is less explored and little is known about the potential energy surface and the magnitude of activation barriers or the mechanism of the phase transformation in the excited state. In this work, we model the electronic and ionic structure of excited MoTe 2 crystals and demonstrate how electronic excitation leads to a Fermi-surface-nesting driven softening of phonon modes at the Brillouin zone boundary and the subsequent stabilization of a low-energy intermediate crystal structure along the semiconductor–metal phase transition pathway. The significantly reduced barriers for this transformation upon electronic excitation suggest that optical excitation may enable rapid and controllable synthesis of lateral semiconductor–metal heterophase homojunctions in monolayer materials for use in next-generation two-dimensional nano-electronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Self-Healing Nanomaterials: Multimillion-Atom Reactive Molecular Dynamics Simulations

Organometal halide perovskites are attracting great attention as promising material for solar cells because of their high power conversion efficiency. The high performance has been attributed to the existence of free charge carriers and their large diffusion lengths, but the nature of carrier transport at the atomistic level remains elusive. Here, nonadiabatic quantum molecular dynamics simulations elucidate the mechanisms underlying the excellent free-carrier transport in CH 3 NH 3 PbI 3 . Pb and I sublattices act as disjunct pathways for rapid and balanced transport of photoexcited electrons and holes, respectively, while minimizing efficiency-degrading charge recombination. On the other hand, CH 3 NH 3 sublattice quickly screens out electrostatic electron-hole attraction to generate free carriers within 1 ps. Together this nano-architecture lets photoexcited electrons and holes dissociate instantaneously and travel far away to be harvested before dissipated as heat. As a result, this work provides much needed structure-property relationships and time-resolved information that potentially lead to rational design of efficient solar cells.

14 SOLAR ENERGY↗
DOE OSTI2017

Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism

Alloying in 2D results in the development of new, diverse, and versatile systems with prospects in bandgap engineering, catalysis, and energy storage. Tailoring structural phase transitions using alloying is a novel idea with implications in designing all 2D device architecture as the structural phases in 2D materials such as transition metal dichalcogenides are correlated with electronic phases. In this paper, this study develops a new growth strategy employing chemical vapor deposition to grow monolayer 2D alloys of Re-doped MoSe 2 with show composition tunable structural phase variations. The compositions where the phase transition is observed agree well with the theoretical predictions for these 2D systems. Finally, it is also shown that in addition to the predicted new electronic phases, these systems also provide opportunities to study novel phenomena such as magnetism which broadens the range of their applications.

2D materials↗
DOE OSTI2017

Picosecond amorphization of SiO 2 stishovite under tension

It is extremely difficult to realize two conflicting properties—high hardness and toughness—in one material. Nano-polycrystalline stishovite, recently synthesized from Earth-abundant silica glass, proved to be a super-hard, ultra-tough material, which could provide sustainable supply of high-performance ceramics. Our quantum molecular dynamics simulations show that stishovite amorphizes rapidly on the order of picosecond under tension in front of a crack tip. We find a displacive amorphization mechanism that only involves short-distance collective motions of atoms, thereby facilitating the rapid transformation. The two-step amorphization pathway involves an intermediate state akin to experimentally suggested “high-density glass polymorphs” before eventually transforming to normal glass. The rapid amorphization can catch up with, screen, and self-heal a fast-moving crack. This new concept of fast amorphization toughening likely operates in other pressure-synthesized hard solids.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics study

Rotation of methylammonium (CH 3 NH 3 or MA) molecules is believed to govern the excellent transport properties of photocarriers in the MA lead iodide (MAPbI 3 ) perovskite. Of particular interest is its cubic phase, which exists in industrially important films at room temperature. In order to investigate the rotational behaviors of the MA molecules, we have performed ab initio molecular dynamics simulations of cubic-MAPbI 3 at room temperature. There are two types of rotational motions of MA molecules in a crystalline PbI 3 cage: reorientation of a whole molecule and intramolecular rotation around the C–N bond within MA molecules. Using a cubic symmetry-assisted analysis (CSAA), we found that the prominent orientation of the C–N bond is the crystalline ❬110❭directions, rather than the ❬100❭ and ❬111❭ directions. Rapid rotation around the C–N bond is also observed, which easily occurs when the rotational axis is parallel to the ❬110❭ directions according to the CSAA. To explain the atomistic mechanisms underlying these CSAA results, we have focused on the relation between H–I hydrogen bonds and the orientation of an MA molecule. Here, the hydrogen bonds were defined by population analysis, and it has been found that, while H atoms in the CH 3 group (HC) hardly interacts with I atoms, those in the NH3 group (HN) form at least one hydrogen bond with I atoms and their interatomic distances are in a wide range, 2.2–3.7 Å. Based on these findings, we have given a possible explanation to why the ❬110❭ directions are preferred. Namely, the atomic arrangement and interatomic distance between MA and surrounding I atoms are most suitable for the formation of hydrogen bonds. In addition to films, these results are potentially applicable to the rotational behaviors in bulk MAPbI 3 as well, considering that the atomistic structure and time constants regarding the rotation of MA molecules statistically agree with bulk experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Scalability of a Low-Cost Multi-Teraflop Linux Cluster for High-End Classical Atomistic and Quantum Mechanical Simulations

Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use space-time multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1,024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1,184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance.

Kikuchi, Hideaki↗
NASA NTRS2002

Collaborative Simulation Grid: Multiscale Quantum-Mechanical/Classical Atomistic Simulations on Distributed PC Clusters in the US and Japan

A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation backed on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.

Kikuchi, Hideaki↗