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Thermoelectric Performance of Two-Dimensional AlX (X = S, Se, Te): A First-Principles-Based Transport Study
ACS Omega ( IF 3.7 ) Pub Date : 2019-10-17 , DOI: 10.1021/acsomega.9b02235
Xiaorui Chen 1 , Yuhong Huang 1 , Jing Liu 1 , Hongkuan Yuan 1 , Hong Chen 1
Affiliation  

By using the first-principles calculations in combination with the Boltzmann transport theory, we systematically study the thermoelectric properties of AlX (X = S, Se, Te) monolayers as indirect gap semiconductors. The unique electronic density of states, which consists of a rather sharp peak at the valence band maxima and an almost constant band at the conduction band minima, makes AlX (X = S, Se, Te) monolayers excellent thermoelectric materials. The optimized power factors at room temperature are 22.59, 62.59, and 6.79 mW m–1 K–2 under reasonable electronic concentration for AlS, AlSe, and AlTe monolayers, respectively. The figure of merit (zT) increases with temperature and the optimized zT values of 0.52, 0.59, and 0.26 at room temperature are achieved under moderate electronic concentration for AlS, AlSe, and AlTe monolayers, respectively, indicating that two-dimensional layered AlX (X = S, Se, Te) semiconductors, especially AlSe, can be potential candidate matrices for high-performance thermoelectric nanocomposites.

中文翻译:

二维 AlX(X = S、Se、Te)的热电性能:基于第一性原理的输运研究

通过第一性原理计算结合玻尔兹曼输运理论,我们系统地研究了AlX(X = S,Se,Te)单层作为间接带隙半导体的热电性能。独特的电子态密度由价带最大值处相当尖锐的峰和导带最小值处几乎恒定的带组成,使得 AlX (X = S, Se, Te) 单层成为优异的热电材料。在合理的电子浓度下,AlS、AlSe 和 AlTe 单层材料的室温优化功率因数分别为 22.59、62.59 和 6.79 mW m –1 K –2 。品质因数 ( zT ) 随着温度的增加而增加,并且在中等电子浓度下,AlS、AlSe 和 AlTe 单层在室温下的最佳zT值分别为 0.52、0.59 和 0.26,这表明二维层状 AlX ( X = S、Se、Te)半导体,尤其是 AlSe,可以成为高性能热电纳米复合材料的潜在候选基质。
更新日期:2019-10-29
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