Smart heat harvesting with AgBX ₃ (B = Be, Mg, Ca; X = F, Cl, Br) perovskites: the future of thermoelectric generators

Abstract Perovskites have gained significant attention because of their thermoelectric and heat harvesting properties. The present work examines the thermoelectric properties of AgBX 3 (B = Be, Mg, Ca; X = F, Cl, Br) perovskites by employing the density functional theory to gauge their feasibility for smart heat harvesting applications. The cohesive energy values reveal their thermodynamic stability. The indirect band gap of these perovskites lie between 2.28 eV and 8 eV covering broad spectrum of light from visible to UV. Hence, these are suitable for thermoelectric and optoelectronic applications. All perovskites demonstrate high power factor values but AgMgF 3 and AgBeF 3 perovskites have distinctively high-power factor of 1.29 × 1012 and 1.24 × 1012 WK −2 m −1 s −1 , signifying their potential use in thermoelectric generator applications at temperatures as high as 900 K.