arXiv subjects

Vasili Perebeinos

Publications and source records attributed to Vasili Perebeinos.

At least 37 records · Page 2Linked to original sources

arXiv2020

Prominent room temperature valley polarization in WS2/graphene heterostructures grown by chemical vapor deposition

We examine different cases of heterostructures consisting of WS2 monolayers grown by chemical vapor deposition (CVD) as the optically active material. We show that the degree of valley polarization of WS2 is considerably influenced by the material type used to form the heterostructure. Our results suggest the interaction between WS2 and graphene (WS2/Gr) has a strong effect on the temperature dependent depolarization (i.e. decrease of polarization with increasing temperature), with polarization degrees reaching 24% at room temperature under near-resonant excitation. This contrasts to hBN- encapsulated WS2, which exhibits a room temperature polarization degree of only 11%. The observed low depolarization rate in WS2/Gr heterostructure is attributed to the nearly temperature independent scattering rate due to phonons and fast charge and energy transfer processes from WS2 to graphene. Significant variations in the degree of polarization are also observed at 4K between the different heterostructure configurations. Intervalley hole scattering in the valence band proximity between the K and Γ points of WS2 is sensitive to the immediate environment, leading to the observed variations.

cond-mat.mtrl-sci↗

arXiv2020

Three-particle states and brightening of intervalley excitons in a doped MoS$_2$ monolayer

Optical spectra of two-dimensional transition-metal dichalcogenides (TMDC) are influenced by complex multi-particle excitonic states. Their theoretical analysis requires solving the many-body problem, which in most cases, is prohibitively complicated. In this work, we calculate the optical spectra by exact diagonalization of the three-particle Hamiltonian within the Tamm-Dancoff approximation where the doping effects are accounted for via the Pauli blocking mechanism, modelled by a discretized mesh in the momentum space. The single-particle basis is extracted from the {\it ab initio} calculations. Obtained three-particle eigenstates and the corresponding transition dipole matrix elements are used to calculate the linear absorption spectra as a function of the doping level. Results for negatively doped MoS$_2$ monolayer (ML) are in an excellent quantitative agreement with the available experimental data, validating our approach. The results predict additional spectral features due to the intervalley exciton that is optically dark in an undoped ML but is brightened by the doping. Our approach can be applied to a plethora of other atomically thin semiconductors, where the doping induced brightening of the many-particle states is also anticipated.

cond-mat.mtrl-sci↗

arXiv2019

Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation

We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped oscillators. The requirements to computational resources needed to implement our approach do not differ from those of the standard real-time TDDFT in the adiabatic local density approximation (ALDA). Thus, our result offers an exciting opportunity to take into account temporal nonlocality and memory effects in calculations with TDDFT in quantum chemistry and solid state physics for unprecedentedly low costs.

cond-mat.mes-hall↗

arXiv2019

Thermal light emission from monolayer MoS2

Because of their strong excitonic photoluminescence (PL) and electroluminescence (EL), together with an excellent electronic tunability, transition metal dichalcogenide (TMD) semiconductors are promising candidates for novel optoelectronic devices. In recent years, several concepts for light emission from two-dimensional (2D) materials have been demonstrated. Most of these concepts are based on the recombination of electrons and holes in a pn-junction, either along the lateral direction using split-gate geometries in combination with monolayer TMDs, or by precisely stacking different 2D semiconductors on top of each other, in order to fabricate vertical van der Waals heterostructures, working as light-emitting diodes (LEDs). Further, EL was also observed along the channel of ionic liquid gated field-effect transistors (FETs) under ambipolar carrier injection. Another mechanism, which has been studied extensively in carbon nanotubes (CNTs) and more recently also in graphene, is thermal light emission as a result of Joule heating. Although the resulting efficiencies are smaller than that of LEDs based on ambipolar electron-hole injection, these experiments provide valuable insights into microscopic processes, such as electron-phonon and phonon-phonon interactions, and the behavior of low-dimensional materials under strong bias in general.

cond-mat.mes-hall↗

arXiv2018

Temperature in a Peierls-Boltzmann Treatment of Nonlocal Phonon Heat Transport

In nonmagnetic insulators, phonons are the carriers of heat. If heat enters in a region and temperature is measured at a point within phonon mean free paths of the heated region, ballistic propagation causes a nonlocal relation between local temperature and heat insertion. This paper focusses on the solution of the exact Peierls-Boltzmann equation (PBE), the relaxation time approximation (RTA), and the definition of local temperature needed in both cases. The concept of a non-local "thermal susceptibility" (analogous to charge susceptibility) is defined. A formal solution is obtained for heating with a single Fourier component $P(\vec{r},t)=P_0 \exp(i\vec{k}\cdot\vec{r}-iωt)$, where $P$ is the local rate of heating). The results are illustrated by Debye model calculations in RTA for a three-dimensional periodic system where heat is added and removed with $P(\vec{r},t)=P(x)$ from isolated evenly spaced segments with period $L$ in $x$. The ratio $L/\ell_{\rm min}$ is varied from 6 to $\infty$, where $\ell_{\rm min}$ is the minimum mean free path. The Debye phonons are assumed to scatter anharmonically with mean free paths varying as $\ell_{\rm min}(q_D/q)^2$ where $q_D$ is the Debye wavevector. The results illustrate the expected local (diffusive) response for $\ell_{\rm min}\ll L$, and a diffusive to ballistic crossover as $\ell_{\rm min}$ increases toward the scale $L$. The results also illustrate the confusing problem of temperature definition. This confusion is not present in the exact treatment but is fundamental in RTA.

cond-mat.mes-hall↗

arXiv2018

Bandstructure and Contact Resistance of Carbon Nanotubes Deformed by the Metal Contact

Capillary and van der Waals forces cause nanotubes to deform or even collapse under metal contacts. Using ab-initio bandstructure calculations, we find that these deformations reduce the bandgap by as much as 30\%, while fully collapsed nanotubes become metallic. Moreover degeneracy lifting, due to the broken axial symmetry and wavefunctions mismatch between the fully collapsed and the round portions of a CNT, leads to a three times higher contact resistance. The latter we demonstrate by contact resistance calculations within the tight-binding approach.

cond-mat.mes-hall↗

arXiv2017

Phonon-limited carrier mobility in monolayer Black Phosphorous

We calculate an electron-phonon scattering and intrinsic transport properties of black phosphorus monolayer using tight-binding and Boltzmann treatments as a function of temperature, carrier density, and electric field. The low-field mobility shows weak dependence on density and, at room temperature, falls in the range of 300 - 1000 cm^2/Vs in the armchair direction and 50 - 120 cm^2/Vs in the zig-zag direction with the anisotropy due to an effective mass difference. At high fields, drift velocity is linear with electric field up to 1 - 2 V/micron reaching values of 10^7 cm/s in the armchair direction, unless self-heating effects are included.

cond-mat.mes-hall↗

arXiv2016

Excitonic Stark effect in MoS$_2$ monolayers

We theoretically investigate excitons in MoS$_2$ monolayers in an applied in-plane electric field. Tight-binding and Bethe-Salpeter equation calculations predict a quadratic Stark shift, of the order of a few meV for fields of 10 V/$μ$m, in the linear absorption spectra. The spectral weight of the main exciton peaks decreases by a few percent with an increasing electric field due to the exciton field ionization into free carriers as reflected in the exciton wave functions. Subpicosecond exciton decay lifetimes at fields of a few tens of V/$μ$m could be utilized in solar energy harvesting and photodetection. We find simple scaling relations of the exciton binding, radius, and oscillator strength with the dielectric environment and an electric field, which provides a path to engineering the MoS$_2$ electro-optical response.

cond-mat.mtrl-sci↗

arXiv2013

Magneto-optical conductivity of graphene on polar substrates

We theoretically study the effect of polar substrates on the magneto-optical conductivity of doped monolayer graphene, where we particularly focus on the role played by surface polar phonons (SPPs). Our calculations suggest that polaronic shifts of the intra- and interband absorption peaks can be significantly larger for substrates with strong electron-SPP coupling than those in graphene on non-polar substrates, where only intrinsic graphene optical phonons with much higher energies contribute. Electron-phonon scattering and phonon-assisted transitions are, moreover, found to result in a loss of spectral weight at the absorption peaks. The strength of these processes is strongly temperature-dependent and with increasing temperatures the magneto-optical conductivity becomes increasingly affected by polar substrates, most noticeably in polar substrates with small SPP energies such as HfO$_2$. The inclusion of a Landau level-dependent scattering rate to account for Coulomb impurity scattering does not alter this qualitative picture, but can play an important role in determining the lineshape of the absorption peaks, especially at low temperatures, where impurity scattering dominates.

cond-mat.mes-hall↗

arXiv2013

Tunable electronic correlation effects in nanotube-light interactions

Electronic many-body correlation effects in one-dimensional (1D) systems such as carbon nanotubes have been predicted to modify strongly the nature of photoexcited states. Here we directly probe this effect using broadband elastic light scattering from individual suspended carbon nanotubes under electrostatic gating conditions. We observe significant shifts in optical transition energies, as well as line broadening, as the carrier density is increased. The results demonstrate the differing role of screening of many-body electronic interactions on the macroscopic and microscopic length scales, a feature inherent to quasi-1D systems. Our findings further demonstrate the possibility of electrical tuning of optical transitions and provide a basis for understanding of various optical phenomena in carbon nanotubes and other quasi-1D systems in the presence of charge carrier doping.

cond-mat.mes-hall↗

arXiv2013

Schottky-to-Ohmic Crossover in Carbon Nanotube Transistor Contacts

For carbon nanotube transistors, as for graphene, the electrical contacts are a key factor limiting device performance. We calculate the device characteristics as a function of nanotube diameter and metal workfunction. Although the on-state current varies continuously, the transfer characteristics reveal a relatively abrupt crossover from Schottky to ohmic contacts. We find that typical high-performance devices fall surprisingly close to the crossover. Surprisingly, tunneling plays an important role even in this regime, so that current fails to saturate with gate voltage as was expected due to "source exhaustion".

cond-mat.mes-hall↗

arXiv2013

Effects of optical and surface polar phonons on the optical conductivity of doped graphene

Using the Kubo linear response formalism, we study the effects of intrinsic graphene optical and surface polar phonons (SPPs) on the optical conductivity of doped graphene. We find that inelastic electron-phonon scattering contributes significantly to the phonon-assisted absorption in the optical gap. At room temperature, this midgap absorption can be as large as 20-25% of the universal ac conductivity for graphene on polar substrates due to strong electron-SPP coupling. The midgap absorption, moreover, strongly depends on the substrates and doping levels used. With increasing temperature, the midgap absorption increases, while the Drude peak, on the other hand, becomes broader as inelastic electron-phonon scattering becomes more probable. Consequently, the Drude weight decreases with increasing temperature.

cond-mat.mes-hall↗

arXiv2012

Cooling of photoexcited carriers in graphene by internal and substrate phonons

We investigate the energy relaxation of hot carriers produced by photoexcitation of graphene through coupling to both intrinsic and remote (substrate) surface polar phonons using the Boltzmann equation approach. We find that the energy relaxation of hot photocarriers in graphene on commonly used polar substrates, under most conditions, is dominated by remote surface polar phonons. We also calculate key characteristics of the energy relaxation process, such as the transient cooling time and steady state carrier temperatures and photocarriers densities, which determine the thermoelectric and photovoltaic photoresponse, respectively. Substrate engineering can be a promising route to efficient optoelectronic devices driven by hot carrier dynamics.

cond-mat.mes-hall↗

arXiv2012

Structure and electronic transport in graphene wrinkles

Wrinkling is a ubiquitous phenomenon in two-dimensional membranes. In particular, in the large-scale growth of graphene on metallic substrates, high densities of wrinkles are commonly observed. Despite their prevalence and potential impact on large-scale graphene electronics, relatively little is known about their structural morphology and electronic properties. Surveying the graphene landscape using atomic force microscopy, we found that wrinkles reach a certain maximum height before folding over. Calculations of the energetics explain the morphological transition, and indicate that the tall ripples are collapsed into narrow standing wrinkles by van der Waals forces, analogous to large-diameter nanotubes. Quantum transport calculations show that conductance through these collapsed wrinkle structures is limited mainly by a density-of-states bottleneck and by interlayer tunneling across the collapsed bilayer region. Also through systematic measurements across large numbers of devices with wide folded wrinkles, we find a distinct anisotropy in their electrical resistivity, consistent with our transport simulations. These results highlight the coupling between morphology and electronic properties, which has important practical implications for large-scale high-speed graphene electronics.

cond-mat.mes-hall↗

arXiv2012

Quantum behavior of graphene transistors near the scaling limit

The superior intrinsic properties of graphene have been a key research focus for the past few years. However, external components, such as metallic contacts, serve not only as essential probing elements, but also give rise to an effective electron cavity, which can form the basis for new quantum devices. In previous studies, quantum interference effects were demonstrated in graphene heterojunctions formed by a top gate. Here phase coherent transport behavior is demonstrated in a simple two terminal graphene structure with clearly-resolved Fabry-Perot oscillations in sub-100 nm devices. By aggressively scaling the channel length down to 50 nm, we study the evolution of the graphene transistor from the channel-dominated diffusive regime to the contact-dominated ballistic regime. Key issues such as the current asymmetry, the question of Fermi level pinning by the contacts, the graphene screening determining the heterojunction barrier width, the scaling of minimum conductivity and of the on/off current ratio, are investigated.

cond-mat.mes-hall↗

arXiv2012

Deformation and scattering in graphene over substrate steps

The electrical properties of graphene depend sensitively on the substrate. For example, recent measurements of epitaxial graphene on SiC show resistance arising from steps on the substrate. Here we calculate the deformation of graphene at substrate steps, and the resulting electrical resistance, over a wide range of step heights. The elastic deformations contribute only a very small resistance at the step. However, for graphene on SiC(0001) there is strong substrate-induced doping, and this is substantially reduced on the lower side of the step where graphene pulls away from the substrate. The resulting resistance explains the experimental measurements.

cond-mat.mes-hall↗

arXiv2011

Relaxation of Optically Excited Carriers in Graphene

We explore the relaxation of photo-excited graphene by solving a transient Boltzmann transport equation with electron-phonon (e-ph) and electron-electron (e-e) scattering. Simulations show that when the excited carriers are relaxed by e-ph scattering only, a population inversion can be achieved at energies determined by the photon energy. However, e-e scattering quickly thermalizes the carrier energy distributions washing out the negative optical conductivity peaks. The relaxation rates and carrier multiplication effects are presented as a function of photon energy and dielectric constant.

cond-mat.mes-hall↗

arXiv2010

Silicon nitride gate dielectrics and bandgap engineering in graphene layers

We show that silicon nitride can provide uniform coverage of graphene in field-effect transistors while preserving the channel mobility. This insulator allowed us to study the maximum channel resistance at the Dirac (neutrality) point as a function of the strength of a perpendicular electric field in top-gated devices with different numbers of graphene layers. Using a simple model to account for surface potential variations (electron-hole puddles) near the Dirac point we estimate the field-induced band-gap or band-overlap in the different layers.

cond-mat.mes-hall↗