arXiv subjects

Nikhil V. Medhekar

Publications and source records attributed to Nikhil V. Medhekar.

24 records · Page 2Linked to original sources

arXiv2019

Selective Control of Surface Spin Current in Topological Materials based on Pyrite-type OsX2 (X = Se, Te) Crystals

Topological materials host robust surface states, which could form the basis for future electronic devices. As such states have spins that are locked to the momentum, they are of particular interest for spintronic applications. Understanding spin textures of the surface states of topologically nontrivial materials, and being able to manipulate their polarization, is therefore essential if they are to be utilized in future technologies. Here we use first-principles calculations to show that pyrite-type crystals OsX2 (X= Se, Te) are a class of topological material that can host surface states with spin polarization that can be either in-plane or out-of-plane. We show that the formation of low-energy states with symmetry-protected energy- and direction-dependent spin textures on the (001) surface of these materials is a consequence of a transformation from a topologically trivial to nontrivial state, induced by spin orbit interactions. The unconventional spin textures of these surface states feature an in-plane to out-of-plane spin polarization transition in the momentum space protected by local symmetries. Moreover, the surface spin direction and magnitude can be selectively filtered in specific energy ranges. Our demonstration of a new class of topological material with controllable spin textures provide a platform for experimentalists to detect and exploit unconventional surface spin textures in future spin-based nanoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2019

Dirac-point photocurrents due to photothermoelectric effect in non-uniform graphene devices

Q. Ma et al.[1] recently reported a strong photocurrent associated with charge neutrality in graphene devices with non-uniform geometries, which they interpreted as an intrinsic photoresponse enhanced by the momentum non-relaxing nature of electron-electron collisions at charge neutrality. Here we argue that gradients in charge carrier density give rise to a photothermoelectric effect (PTE) which is strongly peaked around charge neutrality, i.e. at p-n junctions, and such p-n junctions naturally arise at the edges of graphene devices due to fringing capacitance. Using known parameters, the PTE effect in the presence of charge density gradients predicts the sign, spatial distribution, gate voltage dependence, and temperature dependence of the photoresponse in non-uniform graphene devices, including predicting the observed sign change of the signal away from charge neutrality, and the non-monotonic temperature dependence, neither of which is explained by the intrinsic photocurrents in graphene. We propose future experiments which may disentangle the contributions of PTE and intrinsic photocurrent in graphene devices.

cond-mat.mes-hall↗

arXiv2018

Atomistic Mechanisms of Mg Insertion Reactions in Group XIV Anodes for Mg-Ion Batteries

Magnesium (Mg) metal has been widely explored as an anode material for Mg-ion batteries (MIBs) owing to its large specific capacity and dendrite-free operation. However critical challenges, such as the formation of passivation layers during battery operation and anode-electrolyte-cathode incompatibilities, limit the practical application of Mg-metal anodes for MIBs. Motivated by the promise of group XIV elements (namely Si, Ge and Sn) as anodes for lithium- and sodium-ion batteries, here we conduct systematic first principles calculations to explore the thermodynamics and kinetics of group XIV anodes for Mg-ion batteries, and to identify the atomistic mechanisms of the electrochemical insertion reactions of Mg ions. We confirm the formation of amorphous MgxX phases (where X = Si, Ge, Sn) in anodes via the breaking of the stronger X-X bonding network replaced by weaker Mg-X bonding. Mg ions have higher diffusivities in Ge and Sn anodes than in Si, resulting from weaker Ge-Ge and Sn-Sn bonding networks. In addition, we identify thermodynamic instabilities of MgxX that require a small overpotential to avoid aggregation (plating) of Mg at anode/electrolyte interfaces. Such comprehensive first principles calculations demonstrate that amorphous Ge and crystalline Sn can be potentially effective anodes for practical applications in Mg-ion batteries.

cond-mat.mtrl-sci↗

arXiv2017

The bi-layered precipitate phase zeta in the Al-Ag alloy system

The Al-Ag system is thought to be a well-understood model system used to study diffusional phase transformations in alloys. Here we report the existence of a new precipitate phase, zeta, in this classical system using scanning transmission electron microscopy (STEM). The zeta phase has a modulated structure composed of alternating bilayers enriched in Al or Ag. Our in situ annealing experiments reveal that the zeta phase is an intermediate precipitate phase between GP zones epsilon and gamma prime. First-principles calculations show that z is a local energy minimum state formed during Ag clustering in Al. The layered structure of zeta is analogous to the well-known Ag segregation at the precipitate-matrix interfaces when Ag is micro- alloyed in various aluminium alloys.

cond-mat.mtrl-sci↗

arXiv2015

Tunable Hybridization Between Electronic States of Graphene and Physisorbed Hexacene

Non-covalent functionalization via physisorption of organic molecules provides a scalable approach for modifying the electronic structure of graphene while preserving its excellent carrier mobilities. Here we investigated the physisorption of long-chain acenes, namely, hexacene and its fluorinated derivative perfluorohexacene, on bilayer graphene for tunable graphene devices using first principles methods. We find that the adsorption of these molecules leads to the formation of localized states in the electronic structure of graphene close to its Fermi level, which could be readily tuned by an external electric field. The electric field not only creates a variable band gap as large as 250 meV in bilayer graphene, but also strongly influences the charge redistribution within the molecule-graphene system. This charge redistribution is found to be weak enough not to induce strong surface doping, but strong enough to help preserve the electronic states near the Dirac point of graphene.

cond-mat.mes-hall↗

arXiv2013

Bonding Charge Density and Ultimate Strength of Monolayer Transition Metal Dichalcogenides

Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible electronic and optoelectronic devices. In this study, we characterize the mechanical response of monolayer group VI TMDs to large elastic deformation using first-principles density functional theory calculations. We find that the ultimate strength and the overall stress response of these 2D materials is strongly influenced by their chemical composition and loading direction. We demonstrate that differences in the observed mechanical behavior can be attributed to the spatial redistribution of the occupied hybridized electronic states in the region between the transition metal atom and the chalcogens. In spite of the strong covalent bonding between the transition metal and the chalcogens, we find that a simple linear relationship can be established to describe the dependence of the mechanical strength on the charge transfer from the transition metal atom to the chalcogens.

cond-mat.mtrl-sci↗