66 citations · 268 across the 10 of their papers we have counts for
10 papers
Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
Ransell D'Souza, Ivana Savic
The ability to compute electron-phonon coupling from first principles, using density functional perturbation theory and interpolation techniques, has enabled predictive calculation…
Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe
Ransell D'Souza, José D. Querales-Flores, Jiang Cao +2
Achieving high valley degeneracy (i.e. "band convergence") in a material usually results in considerably enhanced thermoelectric properties. However, it is still unclear why this s…
Electron-phonon scattering and thermoelectric transport in -type PbTe from first principles
Ransell D'Souza, Jiang Cao, José D. Querales-Flores +2
We present a first principles based model of electron-phonon scattering mechanisms and thermoelectric transport at the L and valleys in <200b>-type PbTe, accounting for thei…
Strain induced large enhancement of thermoelectric figure-of-merit () in transition metal dichalcogenide monolayers ZrX (X= S, Se, Te)
Ransell D'Souza, Sugata Mukherjee, Sohail Ahmad
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain.…
Enhancement of thermoelectric figure-of-merit of Graphene upon BN-doping and sample length reduction
Ransell D'Souza, Sugata Mukherjee
Using first-principles density functional perturbation theory based calculations of length-dependent lattice thermal conductivity (\k{appa} L ) and using our previously calculated…
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
Ransell D'Souza, Sugata Mukherjee
The phonon dispersion, density of states, Grüneisen parameters, and the lattice thermal conductivity of single- and multi-layered boron nitride were calculated using first-principl…
Influence of Interface Geometry on Phase Stability and Bandgap Engineering in Boron Nitride substituted Graphene: A Combined First-principles and Monte Carlo Study
Ransell D'Souza, Sugata Mukherjee, Tanusri Saha-Dasgupta
Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron n…
First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene
Ransell D'Souza, Sugata Mukherjee
We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer g…
Thermoelectric Transport in Graphene/-BN/Graphene Heterostructures: A Computational Study
Ransell D'Souza, Sugata Mukherjee
We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport…
Electronic Structure, Phase Stability and Resistivity of Hybrid Hexagonal C(BN) Two-dimensional Nanomaterial: A First-principles Study
Ransell D'Souza, Sugata Mukherjee
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C(BN), two-dimensio…