Stability, tunneling characteristics and thermoelectric properties of TeSe2 allotropes

The waste heat management becomes very important with increasing energy demand and limited fossil resources. Here, we demonstrate thermoelectric performance of allotropic TeSe2. Based on the first-principle calculations, confirm energetic kinetic stability five TeSe2 allotropes. We predict δ-TeSe2 as a new direct band gap semiconductor having 1.60 eV gap. All allotropes exhibit in UV–Vis region. structural phases are clearly distinguished using simulated scanning tunneling microscopy. room temperature Seeback coefficient is maximum 4 mV/K for δ-TeSe2. show that figure merit (ZT) can reach up to 3.1 p-type doping Moreover, chemical potential tuning extends strongly believe our study compelling from an experimental perspective holds key towards fabrication devices based