Publications: Modelling and Simulation

Scientific publications of the research group on modelling and simulation

11

Dec 2017

Localized double phonon scattering and DOS induced thermoelectric enhancement of degenerate nonstoichiometric Li1-xNbO2 compounds

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We report the synthesis and thermoelectric properties of a new p-type oxide thermoelectric material (Li1-xNbO2, with x ¼ 0–0.6), in which Li-vacancies play a significant role in the enhancement of the thermoelectric performance. The electrical conductivity drastically increases due to Li-vacancies, resulting in an increase in the hole carrier concentration. A remarkable enhancement in the power factor is observed, which is comparable to well-known oxide thermoelectrics. The carrier concentration was not significantly dependent on the temperature, while the Hall mobility shows negative temperaturedependence. The Seebeck coefficient is linearly proportional to temperature, and the density of the state effective mass ðm* dÞ was estimated by using the Pisarenko relation. The thermal conductivity was substantially reduced by Li-vacancies and Li-vacancy induced localized double phonon scattering. Density functional theory (DFT) calculations reveal that the enhancement of the thermoelectric properties is mainly due to the increase in the electronic density of states (DOS) at the Fermi energy, which increases with hole concentration. All of the samples after high-temperature measurements are highly stable, which suggests that the well-synthesized nonstoichiometric Li1xNbO2 could be a new promising candidate material for high temperature thermoelectric applications.

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09

Oct 2017

Thermoelectricity in vertical graphene-C60-graphene architectures

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Recent studies of single-molecule thermoelectricity have identified families of high-performance molecules. However, in order to translate this discovery into practical thin-film energy-harvesting devices, there is a need for an understanding of the fundamental issues arising when such junctions are placed in parallel. This is relevant because controlled scalability might be used to boost electrical and thermoelectric performance over the current single-junction paradigm. As a first step in this direction, we investigate here the properties of two C60 molecules placed in parallel and sandwiched between top and bottom graphene electrodes. In contrast with classical conductors, we find that increasing the number of parallel junctions from one to two can cause the electrical conductance to increase by more than a factor of 2. Furthermore, we show that the Seebeck coefficient is sensitive to the number of parallel molecules sandwiched between the electrodes, whereas classically it should be unchanged. This non-classical behaviour of the electrical conductance and Seebeck coefficient are due to inter-junction quantum interference, mediated by the electrodes, which leads to an enhanced response in these vertical molecular devices.

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21

Aug 2017

Development of spontaneous magnetism and half-metallicity in monolayer MoS2

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Half-metallic behavior and ferromagnetism are predicted in strained MoS2 with different light elements adsorbed using density functional theory. We find that strain increases the density of states at the Fermi energy for Y doping (Y = H, Li, and F) at the S sites and strain-driven magnetism develops in agreement with the Stoner mean field model. Strain-driven magnetism requires less strain (3%) for H doping as compared with F and Li doping. No saturation of the spin-magnetic moment is observed in Li-doped MoS2 due to less charge transfer from the Mo d electrons and the added atoms do not significantly increase the Spin–orbit coupling. Half-metallic ferromagnetism is predicted in H and F-doped MoS2. Fixed magnetic moments calculations are also performed, and the DFT computed data is fitted with the Landau mean field theory to investigate the emergence of spontaneous magnetism in Y-doped MoS2. We predict spontaneous magnetism in systems with large (small) mag netic moments for H/F (Li) atoms. The large (small) magnetic moments are atttributed to the electronegativity difference between S and Y atoms. These results suggest that H and F adsorbed monolayer MoS2 is a good candidate for spin-based electronic devices.

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