Electronic structure of organic–inorganic lanthanide iodide perovskite solar cell materials,Journal of Materials Chemistry A

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Electronic structure of organic–inorganic lanthanide iodide perovskite solar cell materials
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2017-10-24 00:00:00 , DOI: 10.1039/c7ta07716e
M. Pazoki _{1,

2,

3,

4,

5} , A. Röckert _{1,

2,

3,

4} , M. J. Wolf _{1,

2,

3,

4,

6} , R. Imani _{1,

2,

3,

4} , T. Edvinsson _{2,

3,

4,

5} , J. Kullgren _{1,

2,

3,

4}

Affiliation

The emergence of highly efficient lead halide perovskite solar cell materials makes the exploration and engineering of new lead free compounds very interesting both from a fundamental perspective as well as for potential use as new materials in solar cell devices. Herein we present the electronic structure of several lanthanide (La) based materials in the metalorganic halide perovskite family not explored before. Our estimated bandgaps for the lanthanide (Eu, Dy, Tm, Yb) perovskite compounds are in the range of 2.0–3.2 eV showing the possibility for implementation as photo-absorbers in tandem solar cell configurations or charge separating materials. We have estimated the typical effective masses of the electrons and holes for MALaI₃ (La= Eu, Dy, Tm, Yb) to be in the range of 0.3–0.5 and 0.97–4.0 units of the free electron mass, respectively. We have shown that the localized f-electrons within our DFT+U approach, make the dominant electronic contribution to the states at the top of the valence band and thus have a strong impact on the photo-physical properties of the lanthanide perovskites. Therefore, the main valence to conduction band electronic transition for MAEuI₃ is based on inner shell f-electron localized states within a periodic framework of perovskite crystal by which the optical absorption onset would be rather inert with respect to quantum confinement effects. The very similar crystal structure and lattice constant of the lanthanide perovskites to the widely studied CH₃NH₃PbI₃ perovskite, are prominent advantages for implementation of these compounds in tandem or charge selective contacts in PV applications together with lead iodide perovskite devices.

中文翻译：

有机-无机镧系元素碘化物钙钛矿型太阳能电池材料的电子结构

高效卤化钙钛矿型铅酸太阳能电池材料的出现，使得从基本角度以及在太阳能电池器件中用作新材料的潜在可能性，对新型无铅化合物的探索和工程设计都非常有趣。本文中，我们介绍了金属有机卤化物钙钛矿家族中几种基于镧系元素（La）的材料的电子结构，以前从未探索过。我们估计的镧系元素（Eu，Dy，Tm，Yb）钙钛矿带隙在2.0–3.2 eV的范围内，表明有可能在串联太阳能电池配置或电荷分离材料中用作光吸收剂。我们估计了MALaI ₃的电子和空穴的典型有效质量（La = Eu，Dy，Tm，Yb）分别在自由电子质量的0.3-0.5和0.97-4.0单位范围内。我们已经表明，在我们的DFT + U方法中，局域的f电子对价带顶部的态做出了主要的电子贡献，因此对镧系钙钛矿的光物理性质有很大的影响。因此，MAEuI _3的导带电子跃迁的主要价基是基于钙钛矿晶体周期框架内的内壳f电子局域化状态，通过该状态，光吸收开始对于量子限制效应而言将是惰性的。镧系钙钛矿的晶体结构和晶格常数与广泛研究的CH ₃ NH非常相似₃ PbI₃钙钛矿是将这些化合物与碘化铅钙钛矿一起用于光伏应用中的串联或电荷选择性接触的显着优势。

更新日期：2017-11-14

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