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BEGIN:VEVENT
DTSTAMP:20261006T221404Z
DTSTART;VALUE=DATE-TIME:20181112T130000
DTEND;VALUE=DATE-TIME:20181112T140000
SUMMARY:Chatu Kumarasinghe (Engineering)
TZID:Europe/London
UID:20181112-8a1785d765e801f301661f83c0c0775b@warwick.ac.uk
CREATED:20181113T104322Z
DESCRIPTION:Modifying the bandstructure of half-Heuslers to improve their
  thermoelectric power factor Half-Heuslers (HHs) have impressive thermoe
 lectric power factors as a result band and orbital degeneracy combined w
 ith weak electron-phonon scattering. Investigations into their band stru
 ctures\, reveal that they have multiple bands that can be aligned throug
 h different band engineering approaches\, giving opportunity to further 
 improve their power factor. We explore the power factor optimisation of 
 Co-based p-type HHs TiCoSb\, NbCoSn and ZrCoSb using ab-initio Density F
 unctional Theory (DFT) calculations and semi-classical Boltzmann transpo
 rt. First we develop simplified\, computationally inexpensive models bas
 ed on effective mass\, non-parabolic band approximations\, for NbCoSn an
 d TiCoSb to study potential improvements in the powerfactor as a result 
 of band alignment. We show that this model provides a good approximation
  for the ab-initio derived power factor\, within 0.25eV of the valence b
 and edge. Using this simple model\, we identify that there is potential 
 for improvement under different electron scattering mechanisms (constant
  rate of scattering\, inter-band scattering only\, inter and intra-band 
 scattering). Finally\, using more computationally expensive DFT and semi
 -classical Boltzmann transport calculations\, we investigate how strain 
 can be used to modify effective masses and band convergence to improve t
 he power factor in TiCoSb\, NbCoSn and ZrCoSb under different methods of
  electron scattering. Our results can provide a generic insight into the
  design and optimization of complex band structure thermoelectric materi
 als.
LOCATION:WCPM (D2.02)
CATEGORIES:
LAST-MODIFIED:20181113T104322Z
ORGANIZER;CN=Peter Brommer:
END:VEVENT
END:VCALENDAR