arXiv subjects

Denis L. Nika

Publications and source records attributed to Denis L. Nika.

At least 19 recordsLinked to original sources

arXiv2021

Thermal transport evolution due to nanostructural transformations in Ga-doped indium-tin-oxide thin films

We report on a comprehensive theoretical and experimental investigation of thermal conductivity in indium-tin-oxide (ITO) thin films with various Ga concentrations (0-30 at. %) deposited by spray pyrolysis technique. X-Ray diffraction (XRD) and scanning electron microscopy have shown a structural transformation in the range 15-20 at. % Ga from the nanocrystalline to the amorphous phase. Room temperature femtosecond time domain thermoreflectance measurements showed nonlinear decrease of thermal conductivity in the range 2.0-0.5 W/(m K) depending on Ga doping level. Comparing density functional theory calculations with XRD data it was found that Ga atoms substitute In atoms in the ITO nanocrystals retaining Ia-3 space group symmetry. The calculated phonon dispersion relations revealed that Ga doping leads to the appearance of hybridized metal atom vibrations with avoided-crossing behavior. These hybridized vibrations possess shortened mean free paths and are the main reason behind the thermal conductivity drop in nanocrystalline phase. An evolution from propagative to diffusive phonon thermal transport in ITO:Ga with 15-20 at. % of Ga was established. The suppressed thermal conductivity of ITO:Ga thin films deposited by spray pyrolysis may be crucial for their thermoelectric applications.

cond-mat.mtrl-sci↗

arXiv2020

Energetic, structural and electronic features of Sn-, Ga-, O-based defect complexes in cubic In2O3

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms of Sn, Ga and O in both substitutional and interstitial (structural vacancy) positions, were examined. It was demonstrated, that formation of substitutional Ga and Sn defects are spontaneous, while formation of interstitial defects requires an activation energy. The donor-like behavior of interstitial Ga defects with splitting of conduction band into two subbands with light and heavy electrons, respectively, was revealed. Contrarily, interstitial O defects demonstrate acceptor-like behavior with the formation of acceptor levels or subbands inside the band gap. The obtained results are important for an accurate description of transport phenomena in In2O3 with substitutional and interstitial defects.

cond-mat.mes-hall↗

arXiv2018

Thermal transport in semiconductor nanostructures, graphene and related two-dimensional materials

We review experimental and theoretical results on thermal transport in semiconductor nanostructures (multilayer thin films, core/shell and segmented nanowires), single- and few-layer graphene, hexagonal boron nitride, molybdenum disulfide and black phosphorus. Different possibilities of phonon engineering for optimization of electrical and heat conductions are discussed. The role of the phonon energy spectra modification on the thermal conductivity in semiconductor nanostructures is revealed. The dependence of thermal conductivity in graphene and related two-dimensional (2D) materials on temperature, flake size, defect concentration, edge roughness and strain is analyzed.

cond-mat.mes-hall↗

arXiv2017

Ultra-low Thermal Conductivity of Nanogranular Indium Tin Oxide Films Deposited by Spray Pyrolysis

The authors have shown that nanogranular indium tin oxide (ITO) films, deposited by spray pyrolysis on silicon substrate, demonstrate ultralow thermal conductivity ~ 0.84 +/-0.12 Wm-1K-1 at room temperature. This value is approximately by one order of magnitude lower than that in bulk ITO. The strong drop of thermal conductivity is explained by nanogranular structure and porosity of ITO films, resulting in enhanced phonon scattering on grain boundaries. The experimental results were interpreted theoretically, employing Boltzmann transport equation approach for phonon transport and filtering model for electronic transport. The calculated values of thermal conductivity are in a reasonable agreement with the experimental findings. The presented results show that ITO films with optimal nanogranular structure may be prospective for thermoelectric applications.

cond-mat.mes-hall↗

arXiv2016

Phonons and Thermal Transport in Graphene and Graphene-Based Materials

A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a critical review of recent results in the graphene thermal field focusing on phonon dispersion, specific heat, thermal conductivity, and comparison of different models and computational approaches. The correlation between the phonon spectrum in graphene-based materials and the heat conduction properties is analyzed in details. The effects of the atomic plane rotations in bilayer graphene, isotope engineering, and relative contributions of different phonon dispersion branches are discussed. For readers' convenience, the summaries of main experimental and theoretical results on thermal conductivity as well as phonon mode contributions to thermal transport are provided in the form of comprehensive annotated tables.

cond-mat.mtrl-sci↗

arXiv2016

Breakdown Current Density in BN-Capped Quasi-1D TaSe3 Metallic Nanowires: Prospects of Interconnect Applications

We report results of investigation of the current-carrying capacity of nanowires made from the quasi-1D van der Waals metal tantalum triselenide capped with quasi-2D boron nitride. The chemical vapor transport method followed by chemical and mechanical exfoliation were used to fabricate mm-long TaSe3 wires with lateral dimensions in the 20 to 70 nm range. Electrical measurements establish that TaSe3/h-BN nanowire heterostructures have a breakdown current density exceeding 10 MA/cm2 - an order-of-magnitude higher than that in copper. Some devices exhibited an intriguing step-like breakdown, which can be explained by the atomic thread bundle structure of the nanowires. The quasi-1D single crystal nature of TaSe3 results in low surface roughness and the absence of grain boundaries; these features potentially can enable the downscaling of these wires to lateral dimensions in the few-nm range. These results suggest that quasi-1D van der Waals metals have potential for applications in the ultimately downscaled local interconnects.

cond-mat.mes-hall↗

arXiv2016

Thermal Conductivity of Suspended Graphene with Defects

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. Graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ~7.5-micrometer size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0x10^10 cm-2 to 1.8x10^11 cm-2 the thermal conductivity decreases from ~(1.8+/-0.2)x10^3 W/mK to ~(4.0+/-0.2)x10^2 W/mK near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation behavior at a relatively high value of ~400 W/mK. The thermal conductivity dependence on defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.

cond-mat.mes-hall↗

arXiv2016

Thermal Conductivity of Segmented Nanowires

We present a review of the phonon thermal conductivity of segmented nanowires focusing on theoretical results for Si and Si/Ge structures with the constant and periodically modulated cross-sections. We describe the use of the face-centered cubic cell and Born-von Karman models of the lattice vibrations for calculating the phonon energy spectra in the segmented nanowires. Modification of the phonon spectrum in such nanostructures results in strong reduction of the phonon thermal conductivity and suppression of heat transfer due to a trapping of phonon modes in nanowire segments. Possible practical applications of segmented nanowires in thermoelectric energy generation are also discussed.

cond-mat.mes-hall↗

arXiv2016

Thermal Transport in Graphene, Few-Layer Graphene and Graphene Nanoribbons

The discovery of unusual heat conduction properties of graphene has led to a surge of theoretical and experimental studies of phonon transport in two-dimensional material systems. The rapidly developing graphene thermal field spans from theoretical physics to practical engineering applications. In this invited review we outline different theoretical approaches developed for describing phonon transport in graphene and provide comparison with available experimental thermal conductivity data. A special attention is given to analysis of the recent theoretical results for the phonon thermal conductivity of graphene and few-layer graphene, the effects of the strain, defects, isotopes and edge scattering on the acoustic phonon transport in these material systems.

cond-mat.mtrl-sci↗

arXiv2015

Phonon Engineering of the Specific Heat of Twisted Bilayer Graphene: The Role of the Out-of-Plane Phonon Modes

We investigated theoretically the specific heat of graphene, bilayer graphene and twisted bilayer graphene taking into account the exact phonon dispersion and density of states for each polarization branch. It is shown that contrary to a conventional believe the dispersion of the out-of-plane acoustic phonons - referred to as ZA phonons - deviates strongly from a parabolic law starting from the frequencies as low as ~100 1/cm. This leads to the frequency-dependent ZA phonon density of states and the breakdown of the linear dependence of the specific heat on temperature T. We established that ZA phonons determine the specific heat for T<200 K while contributions from both in-plane and out-of-plane acoustic phonons are dominant for 200 K < T < 500 K. In the high-temperature limit, T>1000 K, the optical and acoustic phonons contribute approximately equally to the specific heat. The Debye temperature for graphene and twisted bilayer graphene was calculated to be around ~1861 - 1864 K. Our results suggest that the thermodynamic properties of materials such as bilayer graphene can be controlled at the atomic scale by rotation of the sp2-carbon planes.

cond-mat.mes-hall↗

arXiv2015

Thermal Transport in Graphene and Graphene Multilayers

In this paper we review thermal properties of graphene and multilayer graphene and discuss the optothermal technique developed for the thermal conductivity measurements. We also outline different theoretical approaches used for the description of phonon transport in graphene and provide comparison with available experimental thermal conductivity data.

cond-mat.mes-hall↗

arXiv2015

Review of Thermal Properties of Graphene and Few-Layer Graphene: Applications in Electronics

We review thermal properties of graphene and few-layer graphene, and discuss applications of these materials in thermal management of advanced electronics. The intrinsic thermal conductivity of graphene - among the highest of known materials - is dominated by phonons near the room temperature. The examples of thermal management applications include the few-layer graphene heat spreaders integrated near the heat generating areas of the high-power density transistors. It has been demonstrated that few-layer graphene heat spreaders can lower the hot-spot temperature during device operation resulting in improved performance and reliability of the devices.

cond-mat.mes-hall↗

arXiv2014

Specific Heat of Twisted Bilayer Graphene

We have studied the phonon specific heat in single-layer, bilayer and twisted bilayer graphene. The calculations were performed using the Born-von Karman model of lattice dynamics for intralayer atomic interactions and spherically symmetric interatomic potential for interlayer interactions. We found that at temperature T<15 K, specific heat varies with temperature as T^n, where n = 1 for graphene, n = 1.6 for bilayer graphene and n = 1.3 for the twisted bilayer graphene. The phonon specific heat reveals an intriguing dependence on the twist angle in bilayer graphene, which is particularly pronounced at low temperature. The results suggest a possibility of phonon engineering of thermal properties of layered materials by twisting the atomic planes.

cond-mat.mtrl-sci↗

arXiv2013

Thermal Conductivity Inhibition in Phonon Engineered Core-Shell Cross-Section Modulated Si/Ge Nanowires

We have shown theoretically that a combination of cross-section modulation and acoustic mismatch in the core-shell Si/Ge nanowires can lead to a drastic reduction of the thermal conductivity. Our calculations, which utilized two different models - five-parameter Born-von Karman and six-parameter valence-force field - for the lattice vibrations, indicate that the room temperature thermal conductivity of Si/Ge cross-section modulated nanowires is almost three orders of magnitude lower than that of bulk Si. Thermal flux in the modulated nanowires is suppressed by an order of magnitude in comparison with generic Si nanowires. The effect is explained by modification of the phonon spectra in modulated nanowires leading to decrease of the phonon group velocities and localization of certain phonon modes in narrow or wide nanowire segments. The thermal conductivity inhibition is achieved in nanowires without additional surface roughness and, thus, potentially reducing degradation of the electron transport. Our results suggest that the acoustically mismatched cross-section modulated nanowires are promising candidates for thermoelectric applications.

cond-mat.mes-hall↗

arXiv2013

Phonons in Twisted Bilayer Graphene

We theoretically investigated phonon dispersion in AA-stacked, AB-stacked and twisted bilayer graphene with various rotation angles. The calculations were performed using the Born-von-Karman model for the intra-layer atomic interactions and the Lennard-Jones potential for the inter-layer interactions. It was found that the stacking order affects the out-of-plane acoustic phonon modes the most. The difference in the phonon densities of states in the twisted bilayer graphene and in AA- or AB-stacked bilayer graphene appears in the phonon frequencies range 90 - 110 1/cm. Twisting bilayer graphene leads to emergence of new phonon branches - termed entangled phonons - which originate from mixing of phonon modes from different high-symmetry directions in the Brillouin zone. The frequencies of the entangled phonon depend strongly on the rotation angle and can be used for non-contact identification of the twist angles in graphene samples. The obtained results and tabulated frequencies of phonons in twisted bilayer graphene are important for interpretation of experimental Raman data and determining thermal conductivity of these materials systems.

cond-mat.mes-hall↗

arXiv2012

Phononics in Low-Dimensions: Engineering Phonons in Nanostructures and Graphene

Phonons - quanta of crystal lattice vibrations - reveal themselves in all electrical, thermal and optical phenomena in materials. Nanostructures open exciting opportunities for tuning the phonon energy spectrum and related properties of materials for specific applications. The possibilities for controlled modification of the phonon transport and phonon interactions - referred to as phonon engineering or phononics - increase even further with the advent of graphene and two-dimensional van der Waals materials. We describe methods for tuning the phonon spectrum and controlling the thermal properties of the low-dimensional materials via ribbon edges, grain boundaries, isotope composition, defect concentration, and atomic-plane orientation.

cond-mat.mes-hall↗

arXiv2012

Anomalous Size Dependence of the Thermal Conductivity of Graphene Ribbons

We investigated the thermal conductivity K of graphene ribbons and graphite slabs as the function of their lateral dimensions. Our theoretical model considered the anharmonic three-phonon processes to the second-order and included the angle-dependent phonon scattering from the ribbon edges. It was found that the long mean free path of the long-wavelength acoustic phonons in graphene can lead to an unusual non-monotonic dependence of the thermal conductivity on the length L of a ribbon. The effect is pronounced for the ribbons with the smooth edges (specularity parameter p>0.5). Our results also suggest that - contrary to what was previously thought - the bulk-like 3D phonons in graphite can make a rather substantial contribution to its in-plane thermal conductivity. The Umklapp-limited thermal conductivity of graphite slabs scales, for L below ~ 10 micrometers, as log(L) while for larger L, the thermal conductivity approaches a finite value following the dependence K_0 - A\timesL^-1/2, where K_0 and A are parameters independent of the length. Our theoretical results clarify the scaling of the phonon thermal conductivity with the lateral sizes in graphene and graphite. The revealed anomalous dependence K(L) for the micrometer-size graphene ribbons can account for some of the discrepancy in reported experimental data for graphene.

cond-mat.mes-hall↗

arXiv2012

Phonon Transport in Graphene

Properties of phonons - quanta of the crystal lattice vibrations - in graphene have attracted strong attention of the physics and engineering communities. Acoustic phonons are the main heat carriers in graphene near room temperature while optical phonons are used for counting the number of atomic planes in Raman experiments with few-layer graphene. It was shown both theoretically and experimentally that transport properties of phonons, i.e. energy dispersion and scattering rates, are substantially different in the quasi two-dimensional system such as graphene compared to basal planes in graphite or three-dimensional bulk crystals. The unique nature of two-dimensional phonon transport translates to unusual heat conduction in graphene and related materials. In this review we outline different theoretical approaches developed for phonon transport in graphene, discuss contributions of the in-plane and cross-plane phonon modes and provide comparison with available experimental thermal conductivity data. Particular attention is given to analysis of recent theoretical results for the phonon thermal conductivity of graphene and few-layer graphene, and the effects of the strain, defects and isotopes on the phonon transport in these systems.

cond-mat.mes-hall↗