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

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

doi:10.1021/acs.chemmater.6b03221

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

Journal Article · Thu Dec 29 00:00:00 EST 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b03221· OSTI ID:1543605

Yang, Dongwen ^[1]; Lv, Jian ^[1]; Zhao, Xingang ^[1]; Xu, Qiaoling ^[1]; Fu, Yuhao ^[1]; Zhan, Yiqiang ^[2]; Zunger, Alex ^[3];

^[1]

Jilin Univ., Changchun (China)
Fudan Univ., Shanghai (China)
Univ. of Colorado, Boulder, CO (United States)

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. Although this class of materials is promising, 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 observed 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 NH₃COH⁺ with the organic molecule derived states intriguingly emerging at band-edges is found. Comparison of various candidate materials offers insights on how composition variation and microscopic structural changes affect key photovoltaic relevant properties in this family of materials.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of Colorado, Boulder, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0010467

OSTI ID:: 1543605

Journal Information:: Chemistry of Materials, Vol. 29, Issue 2; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 131 works

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