Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH3NH3Al3 (A = Pb and Sn)
Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH3NH3Al3 (A = Pb and Sn)
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DOI：
10.1021/cm5026766
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发表时间：
2014-09-23
影响因子：
8.6
通讯作者：
Galli, Giulia
中科院分区：
文献类型：
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作者：
He, Yuping;Galli, Giulia
有机/无机复合钙钛矿CH_3NH_3Al_3(A=铅和锡)被认为是一种很有前途的光伏材料。利用从头计算，我们表明这些系统也可能是太阳能热电应用的有前途的材料。我们发现，它们较大的载流子迁移率主要来源于较小的电子和空穴有效质量以及相对较弱的载流子-声子相互作用。我们提出，通过将载流子浓度调节到接近10(18)cm(-3)的数量级，锡和铅基钙钛矿的热电优值可以达到1到2的范围，通过工程钙钛矿超晶格来优化晶格的热导率是有可能进一步提高的。
Hybrid organic/inorganic CH3NH3Al3 (A = Pb and Sn) perovskites have been recognized as promising photovoltaic materials. Using ab initio calculations, we showed that these systems may also be promising materials for solar thermoelectric applications. We found that their large carrier mobilities mainly originate from a combination of the small effective masses of electrons and holes and a relatively weak carrier-phonon interaction. We propose that by tuning the carrier concentration to values of the order of similar to 10(18)cm(-3), the thermoelectric figure of merit of Sn and Pb based perovskites may reach values ranging from 1 to 2, which could possibly be further increased by optimizing the lattice thermal conductivity through engineering perovsldte superlattices.