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Title: High-throughput computational study of halide double perovskite inorganic compounds
Authors: Cai, Yao
Xie, Wei
Teng, Yin Ting
Harikesh, Padinhare Cholakkal
Ghosh, Biplab
Huck, Patrick
Persson, Kristin Aslaug
Mathews, Nripan
Mhaisalkar, Subodh Gautam
Sherburne, Matthew
Asta, Mark
Keywords: Engineering::Materials
Issue Date: 2019
Source: Cai, Y., Xie, W., Teng, Y. T., Harikesh, P. C., Ghosh, B., Huck, P., . . . Asta, M. (2019). High-throughput computational study of halide double perovskite inorganic compounds. Chemistry of Materials, 31(15), 5392-5401. doi:10.1021/acs.chemmater.9b00116
Journal: Chemistry of Materials 
Abstract: Double perovskite halides are a class of materials with diverse chemistries that are amenable to solution-based synthesis routes, and display a range of properties for a variety of potential applications. Starting from a consideration of the octahedral and tolerance factors of ∼2000 candidate double perovskite compounds, we compute structural, electronic, and transport properties of ∼1000 using first-principles calculations based on density-functional-theory methods. The computational results have been assembled in a database that is accessible through the Materials Project online. As one potential application, double perovskites are candidates in the search for lead-free halide photovoltaic absorbers. We present the application of our database to aid the discovery of new double perovskite halide photovoltaic materials, by combining the results with optical absorption and phonon stability calculations. From three distinct classes of chemistries, 11 compounds were identified as promising solar absorbers and the complex chemical trends for band gap within each of these are analyzed, to provide guidelines for the use of substitutional alloying as a means of further tuning the electronic structure. Other possible applications of the database are also discussed.
ISSN: 0897-4756
DOI: 10.1021/acs.chemmater.9b00116
Schools: School of Materials Science and Engineering 
Interdisciplinary Graduate School (IGS) 
Research Centres: Energy Research Institute @ NTU (ERI@N) 
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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