2020/12/07 by Munish Sharma, Sharma, Munish
Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Thermoelectric Materials and Devices #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall
paper · pdf · doi:10.48550/arxiv.2012.03871
arxiv created 2020/12/07 · openalex publication_date 2020/12/07 · arxiv updated 2020/12/08 · openalex created_date 2022/07/25 · openalex updated_date 2026/07/28
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, we confirm the energetic and kinetic stability of five TeSe2 allotropes. We predict δ-TeSe2 as a new direct band gap semiconductor having 1.60 eV direct band gap. All the TeSe2 allotropes exhibit band gap in UV-Vis region. The structural phases are clearly distinguished using simulated scanning tunnel microscopy. The room temperature Seebeck coefficient is maximum of 4 V/K for δ-TeSe2. We show that room temperature thermoelectric figure of merit (ZT) can reach up to 3.1 with p-type doping in δ-TeSe2. Moreover, temperature and chemical potential tuning extends the thermoelectric performance of TeSe2 allotropes. We strongly believe that our study is compelling from an experimental perspective and holds a key towards fabrication of thermoelectric devices based on TeSe2.