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

Journal Article · 11 June 2019 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.9b01025 · OSTI ID:1659190

Thind, Arashdeep Singh ^[1]; Kavadiya, Shalinee ^[1]; Kouhnavard, Mojgan ^[1]; Wheelus, Robin ^[1]; Cho, Sung Beom ^[1]; Lin, Liang-Yi ^[1]; Kacica, Clayton ^[1]; Mulmudi, Hemant Kumar  ^[2]; Unocic, Kinga A. ^[3]; Borisevich, Albina Y.  ^[3]; Pilania, Ghanshyam  ^[4]; Biswas, Pratim ^[1]; Mishra, Rohan  ^[1]

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1. Washington Univ., St. Louis, MO (United States)
2. Australian National Univ., Canberra, ACT (Australia)
3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

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 non-toxic metals such as bismuth. In this paper, we report on a new, inorganic, double perovskite oxide semiconductor: KBaTeBiO₆, which has an experimental indirect band gap of 1.5 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 promising photovoltaic material, which was subsequently synthesized using a wet-chemistry route. The calculated effective mass of the charge carriers and the spectroscopic limited maximum efficiency for KBaTeBiO₆ is comparable to the best performing Bi-halide double perovskites. We have fabricated photoelectrochemical solar cells with KBaTeBiO₆ nanoparticles as the active absorber layer, which show promising performance. 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.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)
• Grant/Contract Number: 89233218CNA000001; 1806147; ACI-1053575; ACI-1548562
• OSTI ID: 1659190
• Report Number(s): LA-UR-19-25934
• Journal Information: Chemistry of Materials, Vol. 31, Issue 13; ISSN 0897-4756
• Publisher: American Chemical Society (ACS)Copyright Statement
• Country of Publication: United States
• Language: English