First-principles investigation of electronic structure and transport properties of CoSb3 under different pressures

► CoSb3 under different pressures was systematically studied in our research. ► Direct band gap change to indirect band gap with increasing pressure for CoSb3. ► The maximum power factor reaches 43.12 × 1014 μW cm−1 K−2 s−1 for the doping CoSb3. ► N-type doping CoSb3 would be favorable for enhancing the TE properties.