arXiv subjects

David Tomanek

Publications and source records attributed to David Tomanek.

At least 19 recordsLinked to original sources

arXiv2024

Ferroelectricity in oxygen-terminated 2D carbides of lanthanide elements

We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C monolayers into semiconductors with two dynamically stable phases. Of these, the energetically favored alpha-phase becomes ferroelectric, whereas the beta-phase turns anti-ferroelectric. Applying in-plane biaxial strain may transform one phase into the other, changes the ferroelectric polarization of the alpha-phase in a linear fashion, and modifies the size and nature of the fundamental band gap from direct to indirect. The structure with a direct band gap exhibits in-plane isotropic electronic and optical properties. This previously unexplored class of systems also exhibits excellent photon absorption in the ultraviolet range.

cond-mat.mtrl-sci↗

arXiv2022

Unusual electric polarization behavior in elemental quasi-2D allotropes of selenium

We investigate tunable electric polarization and electronic structure of quasi-two-dimensional (quasi-2D) allotropes of selenium, which are formed from their constituent one-dimensional (1D) structures through an inter-chain interaction facilitated by the multi-valence nature of Se. Our em ab initio calculations reveal that different quasi-2D Se allotropes display different types of electric polarization, including ferroelectric (FE) polarization normal to the chain direction in alpha and delta allotropes, non-collinear ferrielectric (FiE) polarization along the chain axis in tau-Se, and anti-ferroelectric (AFE) polarization in eta-Se. The magnitude and direction of the polarization can be changed by a previously unexplored rotation of the constituent chains. In that case, an in-plane polarization direction may change to out-of-plane in alpha-Se and delta-Se, flip its direction, and even disappear in tau-Se. Also, the band gap may be reduced and changed from indirect to direct by rotating the constituent chains about their axes in these quasi-2D Se allotropes.

cond-mat.mtrl-sci↗

arXiv2020

Efficient Growth and Characterization of One Dimensional Transition Metal Tellurides Inside Carbon Nanotubes

Atomically thin one dimensional (1D) van der Waals wires of transition metal monochalocogenides (TMMs) have been anticipated as promising building blocks for integrated nanoelectronics. While reliable production of TMM nanowires has eluded scientists over the past few decades, we finally demonstrated a bottom up fabrication of MoTe nanowires inside carbon nanotubes (CNTs). Still, the current synthesis method is based on vacuum annealing of reactive MoTe2, and limits access to a variety of TMMs. Here we report an expanded framework for high yield synthesis of the 1D tellurides including WTe, an unprecedented family of TMMs. Experimental and theoretical analyses revealed that the choice of suitable metal oxides as a precursor provides useful yield for their characterization. These TMM nanowires exhibit a significant optical absorption in the visible light region. More important, electronic properties of CNTs can be tuned by encapsulating different TMM nanowires.

cond-mat.mtrl-sci↗

arXiv2020

Changing the Phosphorus Allotrope from a Square Columnar Structure to a Planar Zigzag Nanoribbon by Increasing the Diameter of Carbon Nanotube Nanoreactors

Elemental phosphorus nanostructures are notorious for a large number of allotropes, which limits their usefulness as semiconductors. To limit this structural diversity, we synthesize selectively quasi-1D phosphorus nanostructures inside carbon nanotubes (CNTs) that act both as stable templates and nanoreactors. Whereas zigzag phosphorus nanoribbons form preferably in CNTs with an inner diameter exceeding 1.4 nm, a previously unknown square columnar structure of phosphorus is observed to form inside narrower nanotubes. Our findings are supported by electron microscopy and Raman spectroscopy observations as well as ab initio density functional theory calculations. Our computational results suggest that square columnar structures form preferably in CNTs with inner diameter around 1.0 nm, whereas black phosphorus nanoribbons form preferably inside CNTs with 4.1 nm inner diameter, with zigzag nanoribbons energetically favored over armchair nanoribbons. Our theoretical predictions agree with the experimental findings.

cond-mat.mtrl-sci↗

arXiv2020

Periodically Gated Bilayer Graphene as an Electronic Metamaterial

We study ballistic transport in periodically gated bilayer graphene as a candidate for a 2D electronic metamaterial. Our calculations use the equilibrium Green function formalism and take into account quantum corrections to charge density changes induced by a periodically modulated top gate voltage. Our results reveal an intriguing interference-like pattern, similar to that of a Fabry-Perot interferometer, in the resistance map as a function of the voltage $V_{BG}$ applied to the extended bottom gate and $V_{TG}$ applied to the periodic top gate.

cond-mat.mes-hall↗

arXiv2019

Catalytic Formation of Narrow Nb Nanowires inside Carbon Nanotubes

We propose a previously unexplored way to form Nb nanowires from NbCl$_3$ molecules inside carbon nanotubes (CNTs). We have studied this reaction by ab initio density functional calculations and found it to be catalytically promoted in presence of graphitic carbon. Our results suggest that chemisorption of NbCl$_3$ on the CNT is accompanied by a charge transfer of ~0.5 electrons to the nanotube wall, which significantly weakens the Nb-Cl bond. We found that the bcc structure of Nb is not affected by the small diameter of the nanowire inside a CNT. We have also identified strong covalent bonds between the nanowires and the surrounding nanotube that are accompanied by a similar charge transfer of <0.5 e from surface Nb atoms to the nanotube. The large electronic density of states of bulk Nb at E$_F$ is not changed much in the confined geometry, suggesting that ultra-narrow nanowires of Nb may keep their superconducting behavior and form Josephson junctions in the quasi-1D geometry while being protected from the ambient by the enclosing CNT structure.

cond-mat.mes-hall↗

arXiv2019

Electron-hole Hybridization in Bilayer Graphene

Band structure determines the motion of electrons in a solid, giving rise to exotic phenomena when properly engineered. Drawing an analogy between electrons and photons, artificially designed optical lattices indicate the possibility of a similar band modulation effect in graphene systems. Yet due to the fermionic nature of electrons, modulated electronic systems promise far richer categories of behaviors than those found in optical lattices. Here, we uncovered a strong modulation of electronic states in bilayer graphene subject to periodic potentials. We observed for the first time the hybridization of electron and hole sub-bands, resulting in local band gaps at both primary and secondary charge neutrality points. Such hybridization leads to the formation of flat bands, enabling the study of correlated effects in graphene systems. This work may also offer a viable platform to form and continuously tune Majorana zero modes, which is important to the realization of topological quantum computation.

cond-mat.mes-hall↗

arXiv2019

In-Plane Breathing and Shear Modes in Low-Dimensional Nanostructures

We use continuum elasticity theory to revise scaling laws for radial breathing-like and shear-like vibration modes in quasi-2D nanostructures including finite-width nanoribbons and finite-size thin circular discs. Such modes can be observed spectroscopically in corresponding nanostructures of graphene and phosphorene and can be determined numerically by atomistic ab initio density functional theory and classical force-field calculation. The revised scaling laws differ from previously used expressions, some of which display an unphysical asymptotic behavior. Apart from model assumptions describing the effect of edge termination, the continuum scaling laws have no adjustable parameters and display correct asymptotic behavior. These scaling laws yield excellent agreement with experimental and numerical results for vibration frequencies in both isotropic and anisotropic structures as well as useful expressions for the frequency dependence on structure size and edge termination.

cond-mat.mes-hall↗

arXiv2019

Water-resistant carbon nanotube based strain sensor for monitoring structural integrity

Monitoring structural integrity during and after extreme events such as an earthquake or a tsunami is a mundane yet important task that still awaits a workable solution. Currently available stress sensors are not sufficiently robust and are affected by humidity. Insufficient information about crack formation preceding structural failure increases risk during rescue operations significantly. Designing durable stress sensors that are not affected by harsh and changing environment and do not fail under catastrophic conditions is a fundamental challenge. To address this problem, we developed a stress sensor based on creased single-walled carbon nanotubes (SWCNTs) encapsulated in a non-fluorinated superhydrophobic coating. The creased SWCNT film was fabricated and integrated in polydimethylsiloxane (PDMS) to provide a highly linear response under elastic deformation. The non-fluorinated water-repellent coating was fabricated by spray-coating the film with nanosilica particles, providing water resistance during elastic deformation. The compact design and superior water resistance of the sensor, along with its appealing linearity and large stretchability, demonstrates the scalability of this approach for fabricating efficient strain sensors for applications in infrastructure and robotic safety management as well as advanced wearable sensors.

physics.app-ph↗

arXiv2019

Degenerately Doped Transition Metal Dichalcogenides as Ohmic Homojunction Contacts to Transition Metal Dichalcogenide Semiconductors

In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the equilibrium geometry and electronic structure of MoO3/MoS2 and MoO2/MoS2 bilayers. Our results indicate that, besides a rigid band shift associated with charge transfer, the presence of molybdenum oxide modifies the electronic structure of MoS2 very little. We find that the charge transfer in the bilayer provides a sufficient degree of hole doping to MoS2, resulting in a highly transparent contact region.

cond-mat.mes-hall↗

arXiv2019

Effect of Net Charge on the Relative Stability of 2D Boron Allotropes

We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the neutral system reveal previously unknown stable 2D $ε$-B and $ω$-B structures. We find that the chemical bonding characteristic in this and other boron structures is strongly affected by extra charge. Beyond a critical degree of electron doping, the most stable allotrope changes from $ε$-B to a buckled honeycomb structure. Additional electron doping, mimicking a transformation of boron to carbon, causes a gradual decrease in the degree of buckling of the honeycomb lattice that can be interpreted as piezoelectric response. Net electron doping can be achieved by placing borophene in direct contact with layered electrides such as Ca$_{2}$N. We find that electron doping can be doubled by changing from the B/Ca$_{2}$N bilayer to the Ca$_{2}$N/B/Ca$_{2}$N sandwich geometry.

cond-mat.mtrl-sci↗

arXiv2018

Two-dimensional Mechanical Metamaterials with Unusual Poisson Ratio Behavior

We design two-dimensional (2D) mechanical metamaterials that may be deformed substantially at little or no energy cost. Examples of such deformable structures are assemblies of rigid isosceles triangles hinged in their corners on the macro-scale, or polymerized phenanthrene molecules forming porous graphene on the nano-scale. In these and in a large class of related structures, the Poisson ratio $ν$ diverges for particular strain values. $ν$ also changes its magnitude and sign, and displays a shape memory effect.

cond-mat.mes-hall↗

arXiv2018

Microscopic Mechanism of the Helix-to-Layer Transformation in Elemental Group VI Solids

We study the conversion of bulk Se and Te, consisting of intertwined a helices, to structurally very dissimilar, atomically thin two-dimensional (2D) layers of these elements. Our ab initio calculations reveal that previously unknown and unusually stable δ- and η-2D allotropes may form in an intriguing multi-step process that involves a concerted motion of many atoms at dislocation defects. We identify such a complex reaction path involving zipper-like motion of such dislocations that initiate structural changes. With low activation barriers <0.3 eV along the optimum path, the conversion process may occur at moderate temperatures. We find all one-dimensional (1D) and 2D chalcogen structures to be semiconducting.

cond-mat.mes-hall↗

arXiv2018

Towards room-temperature superconductivity in low-dimensional C60 nanoarrays: An ab initio study

We propose to raise the critical temperature $T_c$ for superconductivity in doped C$_{60}$ molecular crystals by increasing the electronic density of states at the Fermi level $N(E_F)$ and thus the electron-phonon coupling constant in low-dimensional C$_{60}$ nanoarrays. We consider both electron and hole doping and present numerical results for $N(E_F)$, which increases with decreasing bandwidth of the partly filled $h_u$ and $t_{1u}$ derived frontier bands with decreasing coordination number of C$_{60}$. Whereas a significant increase of $N(E_F)$ occurs in 2D arrays of doped C$_{60}$ intercalated in-between graphene layers, we propose that the highest $T_c$ values approaching room temperature may occur in bundles of nanotubes filled by 1D arrays of externally doped C$_{60}$ or La@C$_{60}$, or in diluted 3D crystals, where quasi-1D arrangements of C$_{60}$ form percolation paths.

cond-mat.supr-con↗

arXiv2017

Origin of Unusually High Rigidity in Selected Helical Coil Structures

Using continuum elasticity theory, we describe the elastic behavior of helical coils with an asymmetric double-helix structure and identify conditions, under which they become very rigid. Theoretical insight gained for macro-structures including a stretched telephone cord and an unsupported helical staircase is universal and of interest for the elastic behavior of helical structures on the micro- and nanometer scale.

cond-mat.soft↗

arXiv2017

Can CF(3)-functionalized La@C(60) be isolated experimentally and become superconducting?

Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory calculations to compare the stability and electronic structure of C(60) and the La@C(60) endohedral metallofullerene to their counterparts functionalized by CF(3). We found that CF(3) radicals favor binding to C(60) and La@C(60), and have identified the most stable isomers. Structures with an even number m of radicals are energetically preferred for C(60) and structures with odd m for La@C(60) due to the extra charge on the fullerene. This is consistent with a wide HOMO-LUMO gap in La@C(60)(CF(3))(m) with odd m, causing extra stabilization in the closed-shell electronic configuration. CF(3) radicals are both stabilizing agents and molecular separators in a metallic crystal, which could increase the critical temperature for superconductivity.

cond-mat.mtrl-sci↗

arXiv2017

Long-wavelength deformations and vibrational modes in empty and liquid-filled microtubules and nanotubes: A theoretical study

We propose a continuum model to predict long-wavelength vibrational modes of empty and liquid-filled tubules that are very hard to reproduce using the conventional force-constant matrix approach based on atomistic ab initio calculation. We derive simple quantitative expressions for long-wavelength longitudinal and torsional acoustic modes, flexural acoustic modes, as well as the radial breathing mode of empty or liquid-filled tubular structures that are based on continuum elasticity theory expressions for a thin elastic plate. We furthermore show that longitudinal and flexural acoustic modes of tubules are well described by those of an elastic beam resembling a nanowire. Our numerical results for biological microtubules and carbon nanotubes agree with available experimental data.

cond-mat.soft↗

arXiv2016

Unusually stable helical coil allotrope of phosphorus

We have identified an unusually stable helical coil allotrope of phosphorus. Our ab initio Density Functional Theory calculations indicate that the uncoiled, isolated straight 1D chain is equally stable as a monolayer of black phosphorus dubbed phosphorene. The coiling tendency and the attraction between adjacent coil segments add an extra stabilization energy of about 12 meV/atom to the coil allotrope, similar in value to the approximately 16 meV/atom inter-layer attraction in bulk black phosphorus. Thus, the helical coil structure is essentially as stable as black phosphorus, the most stable phosphorus allotrope known to date. With an optimum radius of 2.4 nm, the helical coil of phosphorus may fit well and even form inside wide carbon nanotubes.

cond-mat.mes-hall↗