论文标题
稳定性，隧穿特性和TESE2同素异形的热电特性
Stability, Tunneling Characteristics and Thermoelectric Properties of TeSe2 allotropes
论文作者
论文摘要
随着能源需求增加和化石资源有限，废热管理变得非常重要。在这里，我们展示了同素异源TESE2的热电性能。基于第一原则计算，我们确认了五种TESE2同素体的能量和动力学稳定性。我们将δ-TESE2预测为具有1.60 eV直接带隙的新的直接带隙半导体。所有TESE2同种异体在UV-VIS区域都表现出带隙。使用模拟扫描隧道显微镜清楚地区分了结构相。对于δ-TESE2，室温Seebeck系数最大为4 V/K。我们表明，在δ-TESE2中使用P-Type掺杂，室温的功绩热电图（ZT）最多可以达到3.1。此外，温度和化学电势调整扩展了TESE2同素体的热电性能。我们坚信，从实验的角度来看，我们的研究令人信服，并拥有基于TESE2的热电设备制造的关键。
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.
