Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application

Meng, Weiwei; Saparov, Bayrammurad; Hong, Feng; Wang, Jianbo; Mitzi, David B.; Yan, Yanfa

doi:10.1021/acs.chemmater.5b04213

Alloying and Defect Control within Chalcogenide Perovskites for Optimized Photovoltaic Application

Journal Article · Mon Jan 11 00:00:00 EST 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5b04213· OSTI ID:1559757

Meng, Weiwei ^[1]; Saparov, Bayrammurad ^[2]; Hong, Feng ^[3]; Wang, Jianbo ^[4]; Mitzi, David B. ^[2]; Yan, Yanfa ^[5]

Univ. of Toledo, OH (United States). Wright Center for Photovoltaic Innovation and Commercialization; Wuhan Univ., Wuhan (China). MOE Key Lab. of Artificial Micro- and Nano-structures, and Inst. for Advanced Studies; Duke University
Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering and Materials Science, and Dept. of Chemistry
Univ. of Toledo, OH (United States). Wright Center for Photovoltaic Innovation and Commercialization; Shanghai Univ., Shanghai (China). Dept. of Physics
Wuhan Univ., Wuhan (China). MOE Key Lab. of Artificial Micro- and Nano-structures, and Inst. for Advanced Studies
Univ. of Toledo, OH (United States). Wright Center for Photovoltaic Innovation and Commercialization

Through density functional theory calculations, we show that the alloy perovskite system BaZr_1-xTi_xS₃ (x < 0.25) is a promising candidate for producing high power conversion efficiency (PCE) solar cells with ultrathin absorber layers. To maximize the minority carrier lifetime, which is important for achieving high PCE, the defect calculations show that BaZr_1-xTi_xS₃ films should be synthesized under moderate (i.e., near stoichiometric) growth conditions to minimize the formation of deep-level defects. The perovskite BaZrS₃ is also found to exhibit ambipolar self-doping properties, indicating the ability to form homo p–n junctions. However, our theoretical calculations and experimental solid-state reaction efforts indicate that the doped perovskite BaZr_1-xTi_xS₃ (x > 0) may not be stable under thermal equilibrium growth conditions. Calculations of decomposition energies suggest that introducing compressive strain may be a plausible approach to stabilize BaZr_1-xTi_xS₃ thin films.

View Accepted Manuscript (DOE)

Research Organization:: Duke Univ., Durham, NC (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-05CH11231; AC05-06OR23100; EE0006712

OSTI ID:: 1559757

Alternate ID(s):: OSTI ID: 1606292

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 3 Vol. 28; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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