Constructing the Electronic Structure of CH3NH3PbI3 and CH3NH3PbBr3 Perovskite Thin Films from Single-Crystal Band Structure Measurements,The Journal of Physical Chemistry Letters

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Constructing the Electronic Structure of CH3NH3PbI3 and CH3NH3PbBr3 Perovskite Thin Films from Single-Crystal Band Structure Measurements
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2019-01-14 00:00:00 , DOI: 10.1021/acs.jpclett.8b03728
Fengshuo Zu _{1,

2} , Patrick Amsalem ₁ , David A. Egger _{3,

4} , Rongbin Wang _{1,

5} , Christian M. Wolff ₆ , Honghua Fang ₇ , Maria Antonietta Loi ₇ , Dieter Neher ₆ , Leeor Kronik ₄ , Steffen Duhm ₅ , Norbert Koch _{1,

2,

5}

Affiliation

Photovoltaic cells based on halide perovskites, possessing remarkably high power conversion efficiencies have been reported. To push the development of such devices further, a comprehensive and reliable understanding of their electronic properties is essential but presently not available. To provide a solid foundation for understanding the electronic properties of polycrystalline thin films, we employ single-crystal band structure data from angle-resolved photoemission measurements. For two prototypical perovskites (CH₃NH₃PbBr₃ and CH₃NH₃PbI₃), we reveal the band dispersion in two high-symmetry directions and identify the global valence band maxima. With these benchmark data, we construct “standard” photoemission spectra from polycrystalline thin film samples and resolve challenges discussed in the literature for determining the valence band onset with high reliability. Within the framework laid out here, the consistency of relating the energy level alignment in perovskite-based photovoltaic and optoelectronic devices with their functional parameters is substantially enhanced.

中文翻译：

构建CH电子结构₃ NH ₃碘化铅₃和CH ₃ NH ₃ PbBr ₃钙钛矿薄膜从单水晶乐坊结构测量

已经报道了基于卤化物钙钛矿的光伏电池，其具有非常高的功率转换效率。为了进一步推动这种设备的开发，对它们的电子特性的全面而可靠的理解是必不可少的，但目前尚不可用。为了为理解多晶薄膜的电子特性提供坚实的基础，我们采用了角度分辨光发射测量中的单晶带结构数据。对于两种原型钙钛矿（CH ₃ NH ₃ PbBr ₃和CH ₃ NH ₃ PbI ₃），我们揭示了两个高对称方向上的能带色散，并确定了整体价带最大值。利用这些基准数据，我们可以从多晶薄膜样品中构建“标准”光发射光谱，并解决文献中讨论的以高可靠性确定价带起始的挑战。在这里提出的框架内，将钙钛矿基光电和光电子设备中的能级对准与其功能参数联系起来的一致性得到了显着增强。

更新日期：2019-01-14

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