KBaTeBiO6: A Lead-Free, Inorganic Double-Perovskite Semiconductor for Photovoltaic Applications

Arashdeep Singh Thind; Shalinee Kavadiya; Mojgan Kouhnavard; Robin Wheelus; Sung Beom Cho; Liang Yi Lin; Clayton Kacica; Hemant Kumar Mulmudi; Kinga A. Unocic; Albina Y. Borisevich; Ghanshyam Pilania; Pratim Biswas; Rohan Mishra

doi:10.1021/acs.chemmater.9b01025

KBaTeBiO₆: A Lead-Free, Inorganic Double-Perovskite Semiconductor for Photovoltaic Applications

Arashdeep Singh Thind, Shalinee Kavadiya, Mojgan Kouhnavard, Robin Wheelus, Sung Beom Cho, Liang Yi Lin, Clayton Kacica, Hemant Kumar Mulmudi, Kinga A. Unocic, Albina Y. Borisevich, Ghanshyam Pilania, Pratim Biswas, Rohan Mishra

Research output: Contribution to journal › Article › peer-review

52 Scopus citations

Abstract

Solar cells made up of lead-halide perovskites have shown a remarkable increase in power conversion efficiency; however, they are plagued with instability issues that, combined with the toxicity of lead, have led to a search for new semiconductors made up of heavy and nontoxic metals such as bismuth. Here, we report on a new, inorganic, double perovskite oxide semiconductor: KBaTeBiO₆, which has an experimental indirect band gap of 1.88 eV and shows excellent stability. We combined data analytics and high throughput density functional theory calculations to search through thousands of hypothetical inorganic double perovskite oxides containing bismuth and predict KBaTeBiO₆ as a potential photovoltaic material, which was subsequently synthesized using a wet-chemistry route. The calculated effective mass of the charge carriers for KBaTeBiO₆ is comparable to the best performing Bi-halide double perovskites. Our work demonstrates the untapped potential of inorganic Bi-based double perovskite oxides - that offer the ability to change both the cation combination and their stoichiometry to achieve desired electronic properties - as exciting, benign, and stable alternatives to lead-halide perovskites for various semiconducting applications.

Original language	English
Pages (from-to)	4769-4778
Number of pages	10
Journal	Chemistry of Materials
Volume	31
Issue number	13
DOIs	https://doi.org/10.1021/acs.chemmater.9b01025
State	Published - Jul 9 2019

Funding

This work was supported by the National Science Foundation (NSF) grant number 1806147. This work used computational resources of the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF grants ACI-1053575 and ACI-1548562. R.M. acknowledges partial support through Ralph E. Power Junior Faculty Enhancement Award from Oak Ridge Associated Universities. G.P. acknowledges support from the Los Alamos National Laboratory's Laboratory Directed Research and Development (LDRD) program (20190043DR) and computational support from Los Alamos National Laboratory's high performance computing clusters. A.Y.B. was supported by the Division of Materials Science and Engineering, United States Department of Energy. Microscopy performed as part of a user project at the Center for Nanophase Materials Sciences (CNMS), which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences United States Department of Energy. H.K.M. acknowledges funding received from the Australian Renewable Energy Agency (ARENA) to implement this project.

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10.1021/acs.chemmater.9b01025

Cite this

Thind, A. S., Kavadiya, S., Kouhnavard, M., Wheelus, R., Cho, S. B., Lin, L. Y., Kacica, C., Mulmudi, H. K., Unocic, K. A., Borisevich, A. Y., Pilania, G., Biswas, P., & Mishra, R. (2019). KBaTeBiO₆: A Lead-Free, Inorganic Double-Perovskite Semiconductor for Photovoltaic Applications. Chemistry of Materials, 31(13), 4769-4778. https://doi.org/10.1021/acs.chemmater.9b01025

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abstract = "Solar cells made up of lead-halide perovskites have shown a remarkable increase in power conversion efficiency; however, they are plagued with instability issues that, combined with the toxicity of lead, have led to a search for new semiconductors made up of heavy and nontoxic metals such as bismuth. Here, we report on a new, inorganic, double perovskite oxide semiconductor: KBaTeBiO6, which has an experimental indirect band gap of 1.88 eV and shows excellent stability. We combined data analytics and high throughput density functional theory calculations to search through thousands of hypothetical inorganic double perovskite oxides containing bismuth and predict KBaTeBiO6 as a potential photovoltaic material, which was subsequently synthesized using a wet-chemistry route. The calculated effective mass of the charge carriers for KBaTeBiO6 is comparable to the best performing Bi-halide double perovskites. Our work demonstrates the untapped potential of inorganic Bi-based double perovskite oxides - that offer the ability to change both the cation combination and their stoichiometry to achieve desired electronic properties - as exciting, benign, and stable alternatives to lead-halide perovskites for various semiconducting applications.",

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