Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters
5 years ago

Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K Computer

Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K Computer
Takahito Nakajima, Keisuke Sawada
We performed a systematic high-throughput simulation with density functional theory for 11 025 compositions of hybrid organic–inorganic halide compounds in ABX3 and A2BB′X6 forms, where A is an organic or inorganic component, B/B′ is a metal atom, and X is a halogen atom. The computational results were compiled as a materials database. We performed massive computational simulation by using the K computer, which is a massively parallel many-core supercomputer in Japan. By applying the screening procedure to all the compounds in the materials database, we discovered novel candidates for environmentally friendly lead-free perovskite solar cells and propose 51 low-toxic halide single and double perovskites, most of which are newly proposed in this study. The proposed low-toxic halide double perovskites are classified under six families: group-14–group-14, group-13–group-15, group-11–group-11, group-9–group-13, group-11–group-13, and group-11–group-15 double perovskites.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b02203

DOI: 10.1021/acs.jpclett.7b02203

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.