Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites
Screening procedure for structurally and electronically matched contact layers for high-performance solar cells: hybrid perovskites
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DOI：
10.1039/c5tc04091d
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发表时间：
2016-01-01
影响因子：
6.4
通讯作者：
Walsh, Aron
中科院分区：
文献类型：
--
作者：
Butler, Keith T.;Kumagai, Yu;Walsh, Aron
基于混合卤化物钙钛矿的太阳能电池性能的快速进步意味着基于这些材料的设备已经达到了一个研究兴趣的阶段，现在可以专注于开发强大的技术。与这些（实际上是任何）设备相关的关键问题之一是它们的寿命和稳定性，这反过来又经常受到设备内接口和连接质量的影响。在这项研究中，我们提出了一种方法，可以筛选机械稳定，电子合适的界面组合-应用该技术筛选175种常见半导体作为CH3NH3PbI3的电子和空穴提取接触的可行性。这种筛选方法可以应用于任何半导体结问题，它依赖于容易获得的实验或理论信息——电子亲和力、电离势、晶格参数和晶体结构。从筛选中，我们根据优点对候选材料进行排名，这说明了带对准和界面的化学/机械稳定性。我们的筛选预测了与常用电子萃取层（如TiO2和ZnO）的稳定界面，并深入了解了实现高质量接触的最佳多晶型，表面和形态。最后，我们还预测了潜在有效的新空穴和电子萃取层，即Cu2O， FeO, SiC， GaN和ZnTe。
The rapid progress in performance of solar cells based on hybrid halide perovskites means that devices based on these materials have reached a stage where research interest can now focus on development of robust technology. One of the key questions relating to these (and indeed any) devices is their lifetime and stability which in turn is often influenced by the quality of interfaces and junctions within the device. In this study we present a methodology which allows screening for mechanically stable, electronically suitable interface combinations - applying the technique to screen 175 common semiconductors for viability as electron and hole extracting contacts for CH3NH3PbI3. The screening method can be applied to any semiconductor junction problem and relies on easily obtained experimental or theoretical information electron affinity, ionisation potential, lattice parameters and crystal structure. From the screening we rank the candidates according to a figure of merit, which accounts for band alignment and chemical/mechanical stability of the interface. Our screening predicts stable interfaces with commonly applied electron extraction layers such as TiO2 and ZnO as well giving insight into the optimal polymorphs, surfaces and morphologies for achieving good quality contacts. Finally we also predict potentially effective new hole and electron extraction layers, namely Cu2O, FeO, SiC, GaN, and ZnTe.