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The Boltzmann transport equations for charge carriers and phonons have been developed along
with first principles calculations to model and understand the transport processes in materials, for
their applications in energy devices. Using this method, we have computed the thermoelectric
efficiency in n-type Gd doped PbTe systems, which was synthesised by an experimental group [1].
We have also computed thermoelectric efficiency of a few interesting and unique materials, namely,
p-type SnO-PbO superlattice and n-type S and Te doped Ag2Se systems [2]. In the second part of
my talk, I shall discuss the computational modeling of finding thermal conductivity values in two
semiconductors, namely, TiRhBi and TiCoBi, where the role of 3d and 4d orbitals in determining
the phonon-phonon scattering and their relaxation times on thermal conductivity were analyzed [3].
On charge carrier mobility for designing solar cell and transistors, we have modeled the mobility in
b-TeO2 with application of strain along various directions [4a]. I shall also discuss one of our recent
attempt on finding the reasons behind the contradictory results from the theoretical calculations
which predicted orders of magnitudes higher carrier mobility than what was observed
experimentally in the transition metal di-chalcogenides (TMDC), HfSe2 [4b]. |