Computational Envision of Structural, Electronic, Mechanical and
Thermoelectric Properties of PdXSn (X=Zr, Hf) half Heusler compounds
Abstract
Half heusler compounds have gained attention due to their excellent
properties and good thermal stability. In this paper, using first
principle calculation and Boltzmann transport equation, we have
investigated structural, electronic, mechanical and thermoelectric
properties of PdXSn (X=Zr,Hf) half Heusler materials. These materials
are indirect band gap semiconductors with band gap of 0.52 (0.44) for
PdZrSn (PdHfSn). Calculations of elastic and phonon characteristics show
that both materials are mechanically and dynamically stable. At 300K the
magnitude of lattice thermal conductivity observed for PdZrSn is 15.16
W/mK and 9.53 W/mK for PdHfSn. The highest ZT value for PdZrSn and
PdHfSn is 0.32 and 0.4 respectively.