Carrier effective mass; Exciton-binding energy; First-principles calculation; Forbidden optical transition; Optoelectronic fields; Photovoltaic absorbers; Single junction solar cells; Solar cell efficiencies; Catalysis; Chemistry (all); Biochemistry; Colloid and Surface Chemistry; General Chemistry
Abstract :
[en] The emergence of halide double perovskites significantly increases the compositional space for lead-free and air-stable photovoltaic absorbers compared to halide perovskites. Nevertheless, most halide double perovskites exhibit oversized band gaps (>1.9 eV) or dipole-forbidden optical transition, which are unfavorable for efficient single-junction solar cell applications. The current device performance of halide double perovskite is still inferior to that of lead-based halide perovskites, such as CH3NH3PbI3 (MAPbI3). Here, by ion type inversion and anion ordering on perovskite lattice sites, two new classes of pnictogen-based quaternary antiperovskites with the formula of X6B2AA' and X6BB'A2 are designed. Phase stability and tunable band gaps in these quaternary antiperovskites are demonstrated based on first-principles calculations. Further photovoltaic-functionality-directed screening of these materials leads to the discovery of 5 stable compounds (Ca6N2AsSb, Ca6N2PSb, Sr6N2AsSb, Sr6N2PSb, and Ca6NPSb2) with suitable direct band gaps, small carrier effective masses and low exciton binding energies, and dipole-allowed strong optical absorption, which are favorable properties for a photovoltaic absorber material. The calculated theoretical maximum solar cell efficiencies based on these five compounds are all larger than 29%, comparable to or even higher than that of the MAPbI3 based solar cell. Our work reveals the huge potential of quaternary antiperovskites in the optoelectronic field and provides a new strategy to design lead-free and air-stable perovskite-based photovoltaic absorber materials.
Disciplines :
Physics
Author, co-author :
Han, Dan ; Department of Chemistry, University of Munich, Munich D-81377, Germany
Feng, Chunbao; School of Science, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China
Du, Mao-Hua ; Materials Science & Technology Division, Oak Ridge National Labortory, Oak Ridge, Tennessee 37831, United States
Zhang, Tao; Key Laboratory of Polar Materials and Devices (MOE), East China Normal University, Shanghai 200241, P. R. China
Wang, Shizhe; Department of Chemistry, University of Munich, Munich D-81377, Germany
Tang, Gang ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Bein, Thomas ; Department of Chemistry, University of Munich, Munich D-81377, Germany
Ebert, Hubert; Department of Chemistry, University of Munich, Munich D-81377, Germany
Language :
English
Title :
Design of High-Performance Lead-Free Quaternary Antiperovskites for Photovoltaics via Ion Type Inversion and Anion Ordering.
D.H., H.E., and T.B. acknowledge financial support from Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy—EXC 2089/1—390776260. D.H. is thankful for the support of the Leibniz Supercomputing Centre of the Bavarian Academy of Sciences and Humanities. T.B. is thankful for the support by the Solar Technologies go Hybrid (SolTech) funded by the Bavarian Ministry of Science and Art. M.-H.D. was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. S.W. acknowledges the support by China Scholarship Council. G.T. acknowledges the support by the Consortium des Équipements de Calcul Intensif (CÉCI) that is funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11 and by the Walloon Region. D.H. thanks Prof. Shiyou Chen for helpful discussion.
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