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arXiv · 2012.03871

Stability, Tunneling Characteristics and Thermoelectric Properties of TeSe2 allotropes

Munish Sharma
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Abstract

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 {\delta}-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 {\delta}-TeSe2. We show that room temperature thermoelectric figure of merit (ZT) can reach up to 3.1 with p-type doping in {\delta}-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.

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Munish Sharma. 2020-12-07. Stability, Tunneling Characteristics and Thermoelectric Properties of TeSe2 allotropes. https://arxiv.org/abs/2012.03871

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