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High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds

Journal Article · · Chemistry of Materials
 [1];  [1];  [2];  [3];  [3];  [4];  [5];  [6];  [6];  [1];  [7]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  2. Nanyang Technological Univ. (Singapore). Energy Research Inst.
  3. Nanyang Technological Univ. (Singapore). School of Materials Science and Engineering
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Storage and Distributed Resources Division
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Storage and Distributed Resources Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  6. Nanyang Technological Univ. (Singapore). Energy Research Inst. and School of Materials Science and Engineering
  7. Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
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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. Here, 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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); Singapore National Science Foundation
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1633239
Journal Information:
Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 15 Vol. 31; ISSN 0897-4756
Publisher:
American Chemical Society (ACS)Copyright Statement
Country of Publication:
United States
Language:
English

Figures / Tables (4)

Figure 1(p. 9)figure Figure 1
Figure 2(p. 12)figure Figure 2
Figure 3(p. 15)figure Figure 3
Figure 4(p. 17)figure Figure 4

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Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
band structure
biological databases
chemical calculations
electrical conductivity
perovskites