Co₄Sb₁₂ skutterudites is a popular group of thermoelectric materials (TEM) because they show low thermal conductivity with filled voids in their structure. To investigate the potential of filled Skutterudite as TEM; first principles calculations are performed on filled Co₄Sb₁₂ and Br is used as void filler. Calculations have been made using full potential Linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). For exchange-correlation energy and corresponding potential, generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) has been used. Our calculations shows that the BrCo₄Sb₁₂ is a semiconductor with small gap. Also an ab-initio calculations combined with classical Boltzmann transport equation under constant relaxation time approximation have been used to study transport properties of the material. We found that BrCo₄Sb₁₂ has large seebeck coefficient and low thermal conductivity.

Keywords: Thermoelectric materials (TEM), Seebeck coefficient and Thermal conductivity.