Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities

By Dongwen Yang, Jian Lv, Xingang Zhao, Qiaoling Xu, Yuhao Fu, Yiqiang Zhan, Alex Zunger, Lijun Zhang. 2016

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The material class of hybrid organic–inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into an ∼20% efficient thin-film solar cell material. As promising as this class of materials is, however, there are limitations associated with its poor long-term stability, nonoptimal band gap, presence of environmentally toxic Pb element, etc. We herein apply a functionality-directed theoretical materials selection approach as a filter for initial screening of the compounds that satisfy the desired intrinsic photovoltaic functionalities and might overcome the above limitations. First-principles calculations are employed to systemically study thermodynamic stability and photovoltaic-related properties of hundreds of candidate hybrid perovskites. We have identified in this materials selection process 14 Ge- and Sn-based materials with potential superior bulk-material-intrinsic photovoltaic performance. A distinct class of compounds containing NH3C...

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/47b1bb9dc601fd008709b3b2f53f63c8c3305adb