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• W2783454793 abstract "Organic–inorganic halide perovskites are quite promising in applications of large scale photovoltaic technology. However, toxicity is one of the crucial issues in these materials, and searching for environmentally friendly perovskite materials for green energy applications is in high demand. Here we present a systematic ab initio study on the replacement of toxic Pb in the perovskite CH3NH3PbI3 (MAPbI3) with possible mono- and a few binary replacements. In the mono-replacements study, Ge and Sn are the best alternatives to Pb. In the binary replacements, we replace Pb by mixing Ca/Si and Zn/Si. In case of Ca/Si, a monotonic decrease in band gaps with a monotonic increase in the optical absorption was observed with increasing the Ca concentration. It is observed for the first time that the substitution of Ca/Si (or Zn/Si) at the B-site with various ratios would lead to remarkably high device absorption efficiencies. The band gaps of the studied mixed replacements are in the ideal ranges for single-junction solar cell and one cell in tandem architecture. As a result of the smaller effective masses, the mixed replacements could have better carrier mobility. An ab initio molecular dynamic simulation demonstrates the stability of the mixed replacements. More importantly, the mixed substituting elements are highly abundant in the earth. This work is helpful to gain further insights into developing green solar cells with low cost and high performance and would lead to wide applications in the future." @default.
• W2783454793 created "2018-01-26" @default.
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• W2783454793 date "2018-01-18" @default.
• W2783454793 modified "2023-10-17" @default.
• W2783454793 title "Predicted Lead-Free Perovskites for Solar Cells" @default.
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• W2783454793 doi "https://doi.org/10.1021/acs.chemmater.7b04036" @default.
• W2783454793 hasPublicationYear "2018" @default.
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