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Somnath Bhowmick

Publications and source records attributed to Somnath Bhowmick.

53 records · Page 3Linked to original sources

Anisotropic plasmons, excitons and electron energy loss spectroscopy of phosphorene

In this article, we explore the anisotropic electron energy loss spectrum (EELS) in monolayer phosphorene based on ab-initio time dependent density functional theory calculations. Similar to black phosphorous, the EELS of undoped monolayer phosphorene is characterized by anisotropic excitonic peaks for energies in vicinity of the bandgap, and by interband plasmon peaks for higher energies. On doping, an additional intraband plasmon peak also appears for energies within the bandgap. Similar to other two dimensional systems, the intraband plasmon peak disperses as $ω_{\rm pl} \propto \sqrt{q}$ in both the zigzag and armchair directions in the long wavelength limit, and deviates for larger wavevectors. The anisotropy of the long wavelength plasmon intraband dispersion is found to be inversely proportional to the square root of the ratio of the effective masses: $ω_{\rm pl}(q \hat{y})/ω_{\rm pl}(q \hat{x}) = \sqrt{m_x/m_y}$.

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Four allotropes of semiconducting layered Arsenic which switch into a topological insulator via an electric field: A computational study

We propose four different thermodynamically stable structural phases of arsenic monolayers based on ab-initio density functional theory calculations all of which undergo a topological phase transition on application of a perpendicular electric field. All the four arsenic monolayer allotropes have a wide band gap, varying from 1.21 eV to 3.0 eV (based on GW calculations), and in general they undergo a metal-insulator quantum phase transition on application of uniaxial in-layer strain. Additionally an increasing transverse electric field induces band-inversion at the Γ point in all four monolayer allotropes, leading to a nontrivial topological phase (insulating for three and metallic for one allotrope), characterized by the switching of the Z2 index, from 0 (before band inversion) to 1 (after band inversion). The topological phase tuned by the transverse electric field, should support spin-separated gapless edge states which should manifest in quantum spin Hall effect.

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First Principles Prediction of Amorphous Phases Using Evolutionary Algorithms

We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be successful to study amorphous materials. We show that a stochastic approach motivated by Darwinian evolution can also be used to simulate amorphous structures. Applying this method, in conjunction with density functional theory (DFT) based electronic, ionic and cell relaxation, we re-investigate two well known amorphous semiconductors, namely silicon and indium gallium zinc oxide (IGZO). We find that characteristic structural parameters like average bond length and bond angle are within $\sim$ 2% to those reported by ab initio MD calculations and experimental studies.

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New ground states of fluorinated and oxidized phosphorene: structural and electronic properties

We systematically explore chemical functionalization of monolayer black phosphorene via chemisorption of oxygen and fluorine atoms. Using the cluster expansion technique, with vary- ing concentration of the adsorbate, we determine the ground states considering both single- as well as double- side chemisorption, which have novel chemical and electronic properties. The nature of the bandgap depends on the concentration of the adsorbate: for fluorination the direct bandgap first decreases, and then increases while becoming indirect, with increasing fluorination, while for oxidation the bandgap first increases and then decreases, while mostly maintaining its direct nature. Further we find that the unique anisotropic free-carrier effective mass for both the electrons and holes, can be changed and even rotated by 90 degrees, with controlled chemisorption, which can be useful for exploring unusual quantum Hall effect, and novel electronic devices based on phosphorene.

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Thickness and electric field dependent polarizability and dielectric constant in phosphorene

Based on extensive first principle calculations, we explore the thickness dependent effective di- electric constant and slab polarizability of few layer black phosphorene. We find that the dielectric constant in ultra-thin phosphorene is thickness dependent and it can be further tuned by applying an out of plane electric field. The decreasing dielectric constant with reducing number of layers of phosphorene, is a direct consequence of the lower permittivity of the surface layers and the in- creasing surface to volume ratio. We also show that the slab polarizability depends linearly on the number of layers, implying a nearly constant polarizability per phosphorus atom. Our calculation of the thickness and electric field dependent dielectric properties will be useful for designing and interpreting transport experiments in gated phosphorene devices, wherever electrostatic effects such as capacitance, charge screening etc. are important.

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Effective Doping of Monolayer Phosphorene by Surface Adsorption of Atoms for Electronic and Spintronic Applications

We study the effect of surface adsorption of 27 different adatoms on the electronic and magnetic properties of monolayer black phosphorus using density functional theory. Choosing a few representative elements from each group, ranging from alkali metals (group I) to halogens (group VII), we calculate the band structure, density of states, magnetic moment and effective mass for the energetically most stable location of the adatom on monolayer phosphorene. We predict that group I metals (Li, Na, K), and group III adatoms (Al, Ga, In) are effective in enhancing the n-type mobile carrier density, with group III adatoms resulting in lower effective mass of the electrons, and thus higher mobilities. Furthermore we find that the adatoms of transition metals Ti and Fe, produce a finite magnetic moment (1.87 and 2.31 $μ_B$) in monolayer phosphorene, with different band gap and electronic effective masses (and thus mobilities), which approximately differ by a factor of 10 for spin up and spin down electrons opening up the possibility for exploring spintronic applications.

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Electric field induced gap modification in ultrathin blue phosphorous

We investigate the possibility of band structure engineering in the recently predicted 2D layered form of blue phosphorus via an electric field (E$_z$) applied perpendicular to the layer(s). Using density functional theory, we study the effect of a transverse electric field in monolayer, as well as three differently stacked bilayer structures of blue phosphorus. We find that, for E$_z > 0.2$ V/Å the direct energy gap at the $Γ$ point, which is much larger than the default indirect band gap of mono- and bilayer blue phosphorus, decreases linearly with the increasing electric field; becomes comparable to the default indirect band gap at E$_z \approx 0.45 (0.35)$ V/Å for monolayer (bilayers) and decreases further until the semiconductor to metal transition of 2D blue phosphorus takes place at E$_z\approx 0.7 (0.5)$ V/Å for monolayer (bilayers). Calculated values of the electron and hole effective masses along various high symmetry directions in the reciprocal lattice suggests that the mobility of charge carriers is also influenced by the applied electric field.

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Achieving atomic resolution magnetic dichroism by controlling the phase symmetry of an electron probe

The calculations presented here reveal that an electron probe carrying orbital angular momentum is just a particular case of a wider class of electron beams that can be used to measure electron magnetic circular dichroism (EMCD) with atomic resolution. It is possible to obtain an EMCD signal with atomic resolution by simply breaking the symmetry of the electron probe phase distribution using the aberration-corrected optics of an scanning transmission electron microscope. The required phase distribution of the probe depends on the magnetic symmetry and crystal structure of the sample. The calculations indicate that EMCD signals utilizing the phase of the electron probe are as strong as those obtained by nanodiffraction methods.

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Boundaries for efficient use of electron vortex beams to measure magnetic properties

Development of experimental techniques for characterization of magnetic properties at high spatial resolution is essential for progress in miniaturization of magnetic devices, for example, in data storage media. Inelastic scattering of electron vortex beams (EVB) was recently reported to contain atom-specific magnetic information. We have developed a theoretical description of inelastic scattering of EVB on crystals and performed simulations for EVB of different diameters. We show that use of an EVB wider than an interatomic distance does not provide any advantage over an ordinary convergent beam without angular momentum. On the other hand, in the atomic resolution limit, electron energy loss spectra measured by EVB are strongly sensitive to the spin and orbital magnetic moments of studied matter, when channeling through or very close to the atomic columns. Our results demonstrate the boundaries for efficient use of EVB in measurement of magnetic properties.

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Scattering of electron vortex beams on a magnetic crystal: towards atomic resolution magnetic measurements

Use of electron vortex beams (EVB), that is convergent electron beams carrying an orbital angular momentum (OAM), is a novel development in the field of transmission electron microscopy. They should allow measurement of element-specific magnetic properties of thin crystals using electron magnetic circular dichroism (EMCD)---a phenomenon similar to the x-ray magnetic circular dichroism. Recently it has been shown computationally that EVBs can detect magnetic signal in a scanning mode only at atomic resolution. In this follow-up work we explore in detail the elastic and inelastic scattering properties of EVBs on crystals, as a function of beam diameter, initial OAM, acceleration voltage and beam displacement from an atomic column. We suggest that for a 10 nm layer of bcc iron oriented along (001) zone axis an optimal configuration for a detection of EMCD is an EVB with OAM of $1\hbar$ and a diameter of 1.6 Å, acceleration voltage 200 keV and an annular detector with inner and outer diameters of $G$ and $5G$, respectively, where $\mathbf{G}=(100)$.

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Sensory organ like response determines the magnetism of zigzag-edged honeycomb nanoribbons

We present an analytical theory for the magnetic phase diagram for zigzag edge terminated honeycomb nanoribbons described by a Hubbard model with an interaction parameter U . We show that the edge magnetic moment varies as ln U and uncover its dependence on the width W of the ribbon. The physics of this owes its origin to the sensory organ like response of the nanoribbons, demonstrating that considerations beyond the usual Stoner-Landau theory are necessary to understand the magnetism of these systems. A first order magnetic transition from an anti-parallel orientation of the moments on opposite edges to a parallel orientation occurs upon doping with holes or electrons. The critical doping for this transition is shown to depend inversely on the width of the ribbon. Using variational Monte-Carlo calculations, we show that magnetism is robust to fluctuations. Additionally, we show that the magnetic phase diagram is generic to zigzag edge terminated nanostructures such as nanodots. Furthermore, we perform first principles modeling to show how such magnetic transitions can be realized in substituted graphene nanoribbons.

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Symmetry-dependent phonon renormalization in monolayer MoS2 transistor

Strong electron-phonon interaction which limits electronic mobility of semiconductors can also have significant effects on phonon frequencies. The latter is the key to the use of Raman spectroscopy for nondestructive characterization of doping in graphene-based devices. Using in-situ Raman scattering from single layer MoS$_2$ electrochemically top-gated field effect transistor (FET), we show softening and broadening of A$_{1g}$ phonon with electron doping whereas the other Raman active E$_{2g}^{1}$ mode remains essentially inert. Confirming these results with first-principles density functional theory based calculations, we use group theoretical arguments to explain why A$_{1g}$ mode specifically exhibits a strong sensitivity to electron doping. Our work opens up the use of Raman spectroscopy in probing the level of doping in single layer MoS$_2$-based FETs, which have a high on-off ratio and are of enormous technological significance.

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BN white graphene with `colorful' edges--the energies and morphology

Interfaces play a key role in low dimensional materials like graphene or its boron nitrogen analog, white graphene. The edge energy of h-BN has not been reported as its lower symmetry makes it difficult to separate the opposite B-rich and N-rich zigzag sides. We report unambiguous energy values for arbitrary edges of BN, including the dependence on the elemental chemical potentials of B and N species. A useful manifestation of the additional Gibbs degree of freedom in the binary system, this dependence offers a way to control the morphology of pure BN or its carbon inclusions, and to engineer their electronic and magnetic properties.

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Sensory Organ like Response of Zigzag Edge Graphene Nanoribbons

Using a continuum Dirac theory, we study the density and spin response of zigzag edge terminated graphene ribbons subjected to edge potentials and Zeeman fields. Our analytical calculations of the density and spin responses of the closed system (fixed particle number) to the static edge fields, show a highly nonlinear Weber-Fechner type behavior where the response depends logarithmically on the edge potential. The dependence of the response on the size of the system (e.g. width of a nanoribbon) is also uncovered. Zigzag edge graphene nanoribbons, therefore, provide a realization of response of organs such as the eye and ear that obey Weber-Fechner law. We validate our analytical results with tight binding calculations. These results are crucial in understanding important effects of electron-electron interactions in graphene nanoribbons such as edge magnetism etc., and also suggest possibilities for device applications of graphene nanoribbons.

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Anisotropy of the Stone-Wales Defect and Warping of Graphene Nano-ribbons: A First-principles Analysis

Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of $sp^2$-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the interaction among the SW defects has interesting consequences when such defects are present near the edges of a graphene nano-ribbon: depending on their orientation with respect to edge, they result in compressive or tensile stress, and the former is responsible to depression or warping of the graphene nano-ribbon. Such warping results in delocalization of electrons in the defect states.

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Edge State Magnetism of Single Layer Graphene Nanostructures

We study edge state magnetism in graphene nanostructures using a mean field theory of the Hubbard model. We investigate how the magnetism of the zigzag edges of graphene is affected by the presence of other types of terminating edges and defects. By a detailed study of both regular shapes, such as polygonal nanodots and nanoribbons, and irregular shapes, we conclude that the magnetism in zigzag edges is very robust. Our calculations show that the zigzag edges that are longer than three to four repeat units are always magnetic, irrespective of other edges, regular or irregular. We, therefore, clearly demonstrate that the edge irregularities and defects of the bounding edges of graphene nanostructures does not destroy the edge state magnetism.

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Rate of Excitation Energy Transfer between Fluorescent Dyes and Nanoparticles

Long range resonance energy transfer (RET) between a donor and an acceptor molecule is increasingly being used in many areas of biological and material science. The phenomenon is used to monitor the in vivo separation between different (bio) polymers/units of (bio) polymers and hence the dynamics of various biomolecular processes. Because of the sensitivity of the rate on to the distance between the donor (D) and the acceptor (A), the technique is popularly termed as "spectroscopic ruler". In this work we examine the distance and orientation dependence of RET in three different systems: (i) between a conjugated polymer and a fluorescent dye, (ii) between a nanometal particle (NMP) and a fluorescent dye and (iii) between two NMP. We show that in all the three cases, the rate of RET follows a distance dependence of d^(- sigma) where exponent sigma approaches 6 at large d (F"orster type dependence) but has a value varying from 3-4 at short to intermediate distance. At short separation, the amplitude of rate is considerably smaller than predicted by the F"orster theory.

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