arXiv subjects

Albert V. Davydov

Publications and source records attributed to Albert V. Davydov.

33 records · Page 2Linked to original sources

arXiv2022

Visualizing the out-of-plane electronic dispersions in an intercalated transition metal dichalcogenide

Layered transition metal dichalcogenides have rich phase diagram and they feature two dimensionality on numerous physical properties. Co1/3NbS2 is one of the newest members of this family where Co atoms are intercalated into the Van der Waals gaps between NbS2 layers. We study the three-dimensional electronic band structure of Co1/3NbS2 using both surface and bulk sensitive angle-resolved photoemission spectroscopy. We show that the electronic bands do not fit into the rigid-band-shift picture after the Co intercalation. Instead, Co1/3NbS2 displays a different orbital character near the Fermi level compared to the pristine NbS2 compound and has a clear band dispersion in kz direction despite its layered structure. Our photoemission study demonstrates the out-of-plane electronic correlations introduced by the Co intercalation, thus offering a new perspective on this compound. Finally, we propose how Fermi level tuning could lead to exotic phases such as spin density wave instability.

cond-mat.mtrl-sci↗

arXiv2022

Spatially-Resolved Band Gap and Dielectric Function in 2D Materials from Electron Energy Loss Spectroscopy

The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric function in 2D materials achieving a spatial resolution down to a few nanometers. This approach is based on machine learning techniques developed in particle physics and makes possible the automated processing and interpretation of spectral images from electron energy-loss spectroscopy (EELS). Individual spectra are classified as a function of the thickness with $K$-means clustering and then used to train a deep-learning model of the zero-loss peak background. As a proof-of-concept we assess the band gap and dielectric function of InSe flakes and polytypic WS$_2$ nanoflowers, and correlate these electrical properties with the local thickness. Our flexible approach is generalizable to other nanostructured materials and to higher-dimensional spectroscopies, and is made available as a new release of the open-source EELSfitter framework.

cond-mat.mtrl-sci↗

arXiv2022

A Comprehensive Study on the Spectroscopic Characterization and Molecular Dynamics Simulation of Pristine and Functionalized Graphene Nanoplatelets for Gas Sensing Applications

Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. Also, they cost less to synthesize, and they are lightweight, making them even more attractive than other 2D carbon-based materials. In this paper, the surface and structural properties of pristine and functionalized GnPs, specifically with carboxyl, ammonia, carboxyl, nitrogen, oxygen, fluorocarbon, and argon, were examined with Raman spectroscopy, Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy and X-ray diffraction (XRD) to determine the functional groups present and effects of those groups on the structural and vibrational properties. We attribute certain features in the observed Raman spectra to the variations in concentration of the functionalized GnPs. XRD results show smaller crystallite sizes for functionalized GnPs samples that agree with images acquired with scanning electron microscopy. Lastly, a molecular dynamics simulation is employed to gain a better understanding of the Raman and adsorption properties of pristine GnPs.

physics.chem-ph↗

arXiv2021

Analysis of Raman and Ellipsometric Responses of Nb$_{x}$W$_{1-x}$Se$_{2}$ alloys

The growth of transition metal dichalcogenide (TMDC) alloys provides an opportunity to experimentally access information elucidating how optical properties change with gradual substitutions in the lattice compared with their pure compositions. In this work, we performed growths of alloyed crystals with stoichiometric compositions between pure forms of NbSe2 and WSe2, followed by an optical analysis of those alloys by utilizing Raman spectroscopy and spectroscopic ellipsometry.

cond-mat.mtrl-sci↗

arXiv2021

Crystalline Formations of NbN/4H-SiC Heterostructure Interfaces

Given the importance of incorporating various superconducting materials to device fabrication or substrate development, studying the interface for possible interactions is warranted. In this work, NbN films sputter-deposited on 4H-SiC were heat-treated at 1400 C and 1870 C and were examined with transmission electron microscopy to assess whether the interfacial interactions undergo temperature-dependent behavior. We report the diffusion of NbN into the SiC substrate and the formation of NbN nanocrystallites therein during the 1400 C treatment. After the 1870 C treatment, tiered porosity and the formation of voids are observed, likely due to catalytic reactions between the two materials and accelerated by the stresses induced by the differences in the materials' coefficients of thermal expansion. Lastly, Raman spectroscopy is employed to gain an understanding of the interface lattices' optical responses.

physics.app-ph↗

arXiv2021

2D Metal Selenide-Silicon Steep Sub-Threshold Heterojunction Triodes with High On-Current Density

Low power consumption in both static and dynamic modes of operation is a key requirement in modern, highly scaled nanoelectronics. Tunneling field-effect transistors (TFETs) that exploit direct band-to-band tunneling of charges and exhibit steep sub-threshold slope (SS) transfer characteristics are an attractive option in this regard. However, current generation of Si and III-V heterojunction based TFETs while suffer from low ON current density and ON/OFF current ratios for < 60 mV/dec operation. Semiconducting two-dimensional (2D) layers have recently renewed enthusiasm in novel device design for TFETs not only because of their atomically-thin bodies that favor superior electrostatic control but the same feature also favors higher ON current density and consequently high ON/OFF ratio. Here, we demonstrate gate-tunable heterojunction diodes (triodes) fabricated from InSe/Si 2D/3D van der Waals heterostructures, with a minimum subthreshold swing (SS) as low as 6.4 mV/dec and an SS average of 30 mV/dec over 4 decades of current. Further, the devices show a large current on/off ratio of approximately 10^6 and on-state current density of 0.3 uA/um at a drain bias of -1V. Our work opens new avenues for 2D semiconductors for 3D hetero-integration with Si to achieve ultra-low power logic devices.

physics.app-ph↗

arXiv2020

On-the-fly Closed-loop Autonomous Materials Discovery via Bayesian Active Learning

Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics [1]. In this work we focus a closed-loop, active learning-driven autonomous system on another major challenge, the discovery of advanced materials against the exceedingly complex synthesis-processes-structure-property landscape. We demonstrate autonomous research methodology (i.e. autonomous hypothesis definition and evaluation) that can place complex, advanced materials in reach, allowing scientists to fail smarter, learn faster, and spend less resources in their studies, while simultaneously improving trust in scientific results and machine learning tools. Additionally, this robot science enables science-over-the-network, reducing the economic impact of scientists being physically separated from their labs. We used the real-time closed-loop, autonomous system for materials exploration and optimization (CAMEO) at the synchrotron beamline to accelerate the fundamentally interconnected tasks of rapid phase mapping and property optimization, with each cycle taking seconds to minutes, resulting in the discovery of a novel epitaxial nanocomposite phase-change memory material.

cond-mat.mtrl-sci↗

arXiv2020

Localized Excitons in NbSe$_2$-MoSe$_2$ Heterostructures

Neutral and charged excitons (trions) in atomically-thin materials offer important capabilities for photonics, from ultrafast photodetectors to highly-efficient light-emitting diodes and lasers. Recent studies of van der Waals (vdW) heterostructures comprised of dissimilar monolayer materials have uncovered a wealth of optical phenomena that are predominantly governed by interlayer interactions. Here, we examine the optical properties in NbSe$_2$ - MoSe$_2$ vdW heterostructures, which provide an important model system to study metal-semiconductor interfaces, a common element in optoelectronics. Through low-temperature photoluminescence (PL) microscopy we discover a sharp emission feature, L1, that is localized at the NbSe$_2$-capped regions of MoSe$_2$. L1 is observed at energies below the commonly-studied MoSe$_2$ excitons and trions, and exhibits temperature- and power-dependent PL consistent with exciton localization in a confining potential. Remarkably, L1 is very robust not just in different samples, but also under a variety of fabrication processes. Using first-principles calculations we reveal that the confinement potential required for exciton localization naturally arises from the in-plane band bending due to the changes in the electron affinity between pristine MoSe$_2$ and NbSe$_2$ - MoSe$_2$ heterostructure. We discuss the implications of our studies for atomically-thin optoelectronics devices with atomically-sharp interfaces and tunable electronic structures.

cond-mat.mes-hall↗

arXiv2019

Valley Phenomena in the Candidate Phase Change Material WSe$_{2(1-x)}$Te$_{2x}$

Alloyed transition metal dichalcogenides provide an opportunity for coupling band engineering with valleytronic phenomena in an atomically-thin platform. However, valley properties in alloys remain largely unexplored. We investigate the valley degree of freedom in monolayer alloys of the phase change candidate material WSe$_{2(1-x)}$Te$_{2x}$. Low temperature Raman measurements track the alloy-induced transition from the semiconducting 1H phase of WSe$_2$ to the semimetallic 1T$_d$ phase of WTe$_2$. We correlate these observations with density functional theory calculations and identify new Raman modes from W-Te vibrations in the 1H alloy phase. Photoluminescence measurements show ultra-low energy emission features that highlight alloy disorder arising from the large W-Te bond lengths. Interestingly, valley polarization and coherence in alloys survive at high Te compositions and are more robust against temperature than in WSe$_2$. These findings illustrate the persistence of valley properties in alloys with highly dissimilar parent compounds and suggest band engineering can be utilized for valleytronic devices.

cond-mat.mes-hall↗

arXiv2017

Electric field induced semiconductor-to-metal phase transition in vertical MoTe2 and Mo1-xWxTe2 devices

Over the past years, transition metal dichalcogenides (TMDs) have attracted attention as potential building blocks for various electronic applications due to their atomically thin nature. An exciting development is the recent success in 'engineering' crystal phases of TMD compounds during the growth due to their polymorphic character. Here, we report an electric field induced reversible engineered phase transition in vertical 2H-MoTe2 devices, a crucial experimental finding that enables electrical phase switching for these ultra-thin layered materials. Scanning tunneling microscopy (STM) was utilized to analyze the TMD crystalline structure after applying an electric field, and scanning tunneling spectroscopy (STS) was employed to map a semiconductor-to-metal phase transition on the nanoscale. In addition, direct confirmation of a phase transition from 2H semiconductor to a distorted 2H' metallic phase was obtained by scanning transmission electron microscopy (STEM). MoTe2 and Mo1-xWxTe2 alloy based vertical resistive random access memory (RRAM) cells were fabricated to demonstrate clear reproducible and controlled switching with programming voltages that are tunable by the layer thickness and that show a distinctly different trend for the binary compound if compared to the ternary materials.

cond-mat.mes-hall↗

arXiv2017

Strain Engineering a $4a\times\sqrt{3}a$ Charge Density Wave Phase in Transition Metal Dichalcogenide 1T-VSe$_2$

We report a rectangular charge density wave (CDW) phase in strained 1T-VSe$_2$ thin films synthesized by molecular beam epitaxy on c-sapphire substrates. The observed CDW structure exhibits an unconventional rectangular 4a{\times}{\sqrt{3a}} periodicity, as opposed to the previously reported hexagonal $4a\times4a$ structure in bulk crystals and exfoliated thin layered samples. Tunneling spectroscopy shows a strong modulation of the local density of states of the same $4a\times\sqrt{3}a$ CDW periodicity and an energy gap of $2Δ_{CDW}=(9.1\pm0.1)$ meV. The CDW energy gap evolves into a full gap at temperatures below 500 mK, indicating a transition to an insulating phase at ultra-low temperatures. First-principles calculations confirm the stability of both $4a\times4a$ and $4a\times\sqrt{3}a$ structures arising from soft modes in the phonon dispersion. The unconventional structure becomes preferred in the presence of strain, in agreement with experimental findings.

cond-mat.mtrl-sci↗

arXiv2017

Evolution of Raman spectra in Mo$_{1-x}$W$_x$Te$_2$ alloys

The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe$_2$ crystallizes in the 2H semiconducting phase at ambient temperature and pressure, but transitions into the 1T$^\prime$ semimetallic phase at high temperatures. Alloying MoTe$_2$ with WTe$_2$ reduces the energy barrier between these two phases, while also allowing access to the T$_d$ Weyl semimetal phase. The MoWTe$_2$ alloy system is therefore promising for developing phase change memory technology. However, achieving this goal necessitates a detailed understanding of the phase composition in the MoTe$_2$-WTe$_2$ system. We combine polarization-resolved Raman spectroscopy with X-ray diffraction (XRD) and scanning transmission electron microscopy (STEM) to study MoWTe$_2$ alloys over the full compositional range x from 0 to 1. We identify Raman and XRD signatures characteristic of the 2H, 1T$^\prime$, and T$_d$ structural phases that agree with density-functional theory (DFT) calculations, and use them to identify phase fields in the MoTe$_2$-WTe$_2$ system, including single-phase 2H, 1T$^\prime$, and T$_d$ regions, as well as a two-phase 1T$^\prime$ + T$_d$ region. Disorder arising from compositional fluctuations in MoWTe$_2$ alloys breaks inversion and translational symmetry, leading to the activation of an infrared 1T$^\prime$-MoTe$_2$ mode and the enhancement of a double-resonance Raman process in 2H-MoWTe$_2$ alloys. Compositional fluctuations limit the phonon correlation length, which we estimate by fitting the observed asymmetric Raman lineshapes with a phonon confinement model. These observations reveal the important role of disorder in MoWTe$_2$ alloys, clarify the structural phase boundaries, and provide a foundation for future explorations of phase transitions and electronic phenomena in this system.

cond-mat.mtrl-sci↗

arXiv2016

MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems

A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface structures for solid/solid hetero-structures, solid/implicit solvents systems, nanoparticle/ligands systems; and the creation of simple system-agnostic workflows for in depth computational analysis using density-functional theory or empirical energy models. The package leverages existing open-source high-throughput tools and extends their capabilities towards the understanding of interfacial systems. We describe the various algorithms and methods implemented in the package. Using several test cases, we demonstrate how the package enables high-throughput computational screening of advanced materials, directly contributing to the Materials Genome Initiative (MGI), which aims to accelerate the discovery, development, and deployment of new materials.

cond-mat.mtrl-sci↗

arXiv2014

Quasiparticle scattering from topological crystalline insulator SnTe (001) surface states

Recently, the topological classification of electronic states has been extended to a new class of matter known as topological crystalline insulators. Similar to topological insulators, topological crystalline insulators also have spin-momentum locked surface states; but they only exist on specific crystal planes that are protected by crystal reflection symmetry. Here, we report an ultra-low temperature scanning tunneling microscopy and spectroscopy study on topological crystalline insulator SnTe nanoplates grown by molecular beam epitaxy. We observed quasiparticle interference patterns on the SnTe (001) surface that can be interpreted in terms of electron scattering from the four Fermi pockets of the topological crystalline insulator surface states in the first surface Brillouin zone. A quantitative analysis of the energy dispersion of the quasiparticle interference intensity shows two high energy features related to the crossing point beyond the Lifshitz transition when the two neighboring low energy surface bands near the point merge. A comparison between the experimental and computed quasiparticle interference patterns reveals possible spin texture of the surface states.

cond-mat.mes-hall↗

arXiv2014

Fabrication of high quality GaN nanopillar arrays by dry and wet chemical etching

We study strain relaxation and surface damage of GaN nanopillar arrays fabricated using inductively coupled plasma (ICP) etching and post etch wet chemical treatment. We controlled the shape and surface damage of such nanopillar structures through selection of etching parameters. We compared different substrate temperatures and different chlorine-based etch chemistries to fabricate high quality GaN nanopillars. Room temperature photoluminescence and Raman scattering measurements were carried to study the presence of surface defect and strain relaxation on these nanostructures, respectively. We found that wet KOH etching can remove the side wall damages caused by dry plasma etching, leading to better quality of GaN nanopillars arrays. The Si material underneath the GaN pillars was removed by KOH wet etching, leaving behind a fine Si pillar to support the GaN structure. Substantial strain relaxations were observed in these structures from room temperature Raman spectroscopy measurements. Room temperature Photoluminescence spectroscopy shows the presence of whispering gallery modes from these the nano disks structures.

cond-mat.mtrl-sci↗