Search Results - "D'Souza, Ransell"

Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications by Gahrouei, Masoumeh Mahmoudi, Vlastos, Nikiphoros, D’Souza, Ransell, Odogwu, Emmanuel C., de Sousa Oliveira, Laura

“…Recent studies have shown that metal–organic frameworks (MOFs) have potential as thermoelectric materials, and the topic has received increasing attention. The…”
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Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications by Mahmoudi Gahrouei, Masoumeh, Vlastos, Nikiphoros, D’Souza, Ransell, Odogwu, Emmanuel C., de Sousa Oliveira, Laura

“…Recent studies have shown that metal−organic frameworks (MOFs) have potential as thermoelectric materials, and the topic has received increasing attention. The…”
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Temperature Induced Band Convergence, Intervalley Scattering, and Thermoelectric Transport in p‑Type PbTe by D’Souza, Ransell, Querales-Flores, José D., Cao, Jiang, Fahy, Stephen, Savić, Ivana

“…Achieving high valley degeneracy (i.e., “band convergence”) in a material usually results in considerably enhanced thermoelectric properties. However, it is…”
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High-Yield WS2 Synthesis through Sulfurization in Custom-Modified Atmospheric Pressure Chemical Vapor Deposition Reactor, Paving the Way for Selective NH3 Vapor Detection by Malik, Shuja Bashir, Annanouch, Fatima Ezahra, D′Souza, Ransell, Bittencourt, Carla, Todorović, Milica, Llobet, Eduard

“…Nanostructured transition metal dichalcogenides have garnered significant research interest for physical and chemical sensing applications due to their unique…”
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High-Yield WS 2 Synthesis through Sulfurization in Custom-Modified Atmospheric Pressure Chemical Vapor Deposition Reactor, Paving the Way for Selective NH 3 Vapor Detection by Malik, Shuja Bashir, Annanouch, Fatima Ezahra, D Souza, Ransell, Bittencourt, Carla, Todorović, Milica, Llobet, Eduard

“…Nanostructured transition metal dichalcogenides have garnered significant research interest for physical and chemical sensing applications due to their unique…”
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Thermoelectric transport in graphene/h-BN/graphene heterostructures: A computational study by D'Souza, Ransell, Mukherjee, Sugata

“…We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on…”
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Influence of interface geometry on phase stability and bandgap engineering in boron nitride substituted graphene: A combined first-principles and Monte Carlo study by D'Souza, Ransell, Mukherjee, Sugata, Saha-Dasgupta, Tanusri

“…Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal…”
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Electronic structure, phase stability and resistivity of hybrid hexagonal C x ( BN ) 1 − x two-dimensional nanomaterial: A first-principles study by D'Souza, Ransell, Mukherjee, Sugata

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Electronic structure, phase stability and resistivity of hybrid hexagonal Cx(BN)1−x two-dimensional nanomaterial: A first-principles study by D'Souza, Ransell, Mukherjee, Sugata

“…We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal Cx(BN)1−x,…”
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Enhancement of thermoelectric figure-of-merit of Graphene upon BN-doping and sample length reduction by D'Souza, Ransell, Mukherjee, Sugata

“…Using first-principles density functional perturbation theory based calculations of length-dependent lattice thermal conductivity (\k{appa} L ) and using our…”
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Length dependent lattice thermal conductivity of single \& multi layered hexagonal boron nitride: A first-principles study using the Callaway-Klemens \& real space super cell methods by D'Souza, Ransell, Mukherjee, Sugata

“…Phys. Rev. B 96, 205422 (2017) The phonon dispersion, density of states, Gr\"{u}neisen parameters, and the lattice thermal conductivity of single- and…”
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First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene by D'Souza, Ransell, Mukherjee, Sugata

“…Physical Review B 95, 085435 (2017) We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann…”
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Strain induced large enhancement of thermoelectric figure-of-merit ($ZT\sim 2$) in transition metal dichalcogenide monolayers ZrX$_2$ (X= S, Se, Te) by D'Souza, Ransell, Mukherjee, Sugata, Ahmad, Sohail

“…Journal of Applied Physics 126, 214302 (2019) Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since…”
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Thermoelectric Transport in Graphene/$h$-BN/Graphene Heterostructures: A Computational Study by D'Souza, Ransell, Mukherjee, Sugata

“…Physica E,81 (2016), 96-101 We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal…”
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Electronic Structure, Phase Stability and Resistivity of Hybrid Hexagonal C$_x$(BN)$_{1-x}$ Two-dimensional Nanomaterial: A First-principles Study by D'Souza, Ransell, Mukherjee, Sugata

“…Physica E, 69 (2015), 138-144 We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the…”
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Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe by D'Souza, Ransell, Querales-Flores, José D, Cao, Jiang, Fahy, Stephen, Savić, Ivana

“…Achieving high valley degeneracy (i.e. "band convergence") in a material usually results in considerably enhanced thermoelectric properties. However, it is…”
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Influence of Interface Geometry on Phase Stability and Bandgap Engineering in Boron Nitride substituted Graphene: A Combined First-principles and Monte Carlo Study by D'Souza, Ransell, Mukherjee, Sugata, Saha-Dasgupta, Tanusri

“…Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal…”
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Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles by D'Souza, Ransell, Cao, Jiang, Querales-Flores, José D, Fahy, Stephen, Savić, Ivana

“…Phys. Rev. B 102, 115204 (2020) We present a first principles based model of electron-phonon scattering mechanisms and thermoelectric transport at the L and…”
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