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