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HybriD<sup>3</sup>: Materials Property Database for Hybrid Organic-Inorganic Perovskites

ORAL

Abstract

Hybrid organic-inorganic semiconductors (HOIS), particularly perovskites, form a diverse group of semiconductor materials with tunable properties through targeted variations of both organic and inorganic components. We here describe the current status of the HybriD3 database (https://materials.hybrid3.duke.edu), a curated database of both experimentally and computationally assessed HOIS materials and their properties. Over 400 unique compounds are currently included in the database, including, where available, synthesis information, crystal and band structures, optoelectronic, magnetic, thermal and other properties. We showcase the use of the HybriD3 database for several examples and also highlight the underlying MatD3 software [1], a package that enables the creation of other individual web-facing materials databases beyond HOIS. As a community resource, the HybriD3 database is open for external user data input.

[1] Journal of Open Source Software 5, 1945 (2020). DOI: 10.21105/joss.01945

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Presenters

  • Xixi Qin

    Duke University

Authors

  • Xixi Qin

    Duke University

  • Xiaochen Du

    Duke University

  • Sampreeti Bhattacharya

    University of North Carolina at Chapel Hill

  • Connor Clayton

    Carnegie Mellon University

  • Jun Hu

    University of North Carolina at Chapel Hill

  • Manoj Kumar Jana

    Duke University

  • Svenja M Janke

    Duke University

  • Rebecca Lau

    Duke University

  • Raul Laasner

    Duke University

  • Andrew Levin

    National Renewable Energy Laboratory

  • Tianyang Li

    Mechanical Engineering and Materials Science, Duke University, Duke University

  • Chi Liu

    Duke University

  • Haipeng Lu

    National Renewable Energy Laboratory

  • Juliana Mendes

    North Carolina State University

  • Matti Ropo

    University of Turku

  • Dovletgeldi Seyitliyev

    North Carolina State University, Physics, North Carolina State University

  • RUYI SONG

    Chemistry, Duke University, Duke University

  • Matthew C Beard

    National Renewable Energy Laboratory, Chemistry & nanoscience research, National Renewable Energy Laboratory (NREL), Golden, Colorado 80401, USA

  • Kenan Gundogdu

    North Carolina State University

  • Franky So

    North Carolina State University

  • Yosuke Kanai

    University of North Carolina at Chapel Hill

  • Wei You

    University of North Carolina at Chapel Hill

  • David B. Mitzi

    Chemistry and Mechanical Engineering and Materials Science, Duke University, Duke University

  • Volker Blum

    Chemistry and Mechanical Engineering and Materials Science, Duke University, Duke University, Duke University, USA