Department of Physics, North Carolina State University, Raleigh, NC, United States.Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC, United States.Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, United States.Department of Materials Science, Carnegie Mellon University, Pittsburgh, PA, United States.Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, United States.Department of Computer Science, Duke University, Durham, NC, United States.Department of Chemistry, Duke University, Durham, NC, United States.Xiaochen Du, Raul Laasner, Xixi Qin, Connor Clayton, Svenja Janke, Becca Lau, Chi Liu, Sampreeti Bhattacharya, Juliana Mendes, Jun Hu, Dovletgeldi Seyitliyev, Ruyi Song, Manoj Jana, Matti Ropo, Franky So, Kenan Gundogdu, Wei You, Yosuke Kanai, David B.
#Mapbi3 refractive index database software#
We also describe this software stack, which can enable materials data at any scale, from small workgroups via focused projects all the way to large and general, open and reproducible materials data collections. The software underlying the HybriD^3 database is thus available as a separate open-source project “MatD^3” (). While the “HybriD^3” database is focused on a particular materials class, the problem of making materials data of all kinds available in a structured, reproducible way is general. Importantly, the database is open to the community and designed to accept community input. A key goal is to provide the ability to curate data, that is, identify property information closest to the actual properties of a real material prepared in a specific way (bulk crystalline, powder, thin film, nanocrystalline, …). The database is designed to provide a broad set of data, i.e., experimental and computational, related to in principle any materials property of relevance to the community: structure, optical or electronic properties, and more. We here present an open database, “HybriD^3” (Design, discovery and dissemination (D^3) of data related to hybrid materials, ), aiming to collect, curate, and make available materials data related to HOIP. Keeping track of data of different origins, sample types or levels of theory, with a diverse set of different relevant observables and discoveries, is a challenging task at best. Specifically, the volume of available data on hybrid organic-inorganic perovskites (HOIPs) and related growth in this area is now immense. Materials research is generating a wealth of data across a vast community. McKeown Wessler, Tianlin Wang, Jon-Paul Sun, Yuheng Liao, Martin Fischer, Volker Blum, & David B. Finally, we establish the potential of Ag2SrSiS4 and Ag2SrGeS4 as nonlinear optical materials showing second harmonic generation from the near infrared region.Īuthors: Garrett C. We then characterized the optical and electronic properties of these compounds, demonstrating energy band gaps in ranges relevant for photovoltaic (Cu2PbGeS4), photoelectrochemical (Ag2BaSiS4, Ag2SrSiS4, and Ag2SrGeS4) and optical (Ag2BaSiS4, Ag2SrSiS4, and Cu2SrSiS4) applications.
With these tolerance factors as predictors, we have synthesized five new I2-II-IV-X4-type semiconductors including Cu2PbGeS4, Cu2SrSiS4, Ag2BaSiS4, Ag2SrSiS4, and Ag2SrGeS4. In this stoichiometry these semiconductors form in one of five highly related crystal structures and, using the structural similarities, we have derived a pair of tolerance factors to describe the phase stability of these compounds. The high dissimilarity between the I and II ions within these compounds prevents anti-site defects that could be electronically harmful for optoelectronic device applications from forming. These materials are promising photovoltaic and photoelectrochemical absorbers, thermoelectric generation compounds, as well as potential near-infrared frequency doubling candidates that rival industry standards in performance.
The I2-II-IV-X4 (I = Li, Ag, Cu II = Ba, Sr, Pb, Eu IV = Si, Ge, Sn X = S, Se) materials family has recently been explored for energy conversion and infrared nonlinear optical applications.
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