Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites
Perovskite solar cells, with efficiencies of 22.1%, are the only solution-processable technology to outperform multicrystalline silicon and thin-film solar cells. Whereas substantial progress has been made in scalability and stability, toxicity concerns drive the need for lead replacement, intensify...
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| Published in: | ACS energy letters Vol. 2; no. 4; pp. 837 - 845 |
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| Main Authors: | , , , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
American Chemical Society
14-04-2017
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| Online Access: | Get full text |
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| Abstract | Perovskite solar cells, with efficiencies of 22.1%, are the only solution-processable technology to outperform multicrystalline silicon and thin-film solar cells. Whereas substantial progress has been made in scalability and stability, toxicity concerns drive the need for lead replacement, intensifying research into the broad palette of elemental substitutions, solid solutions, and multidimensional structures. Perovskites have gone from comprising three to more than eight (CH3NH3, HC(NH2)2, Cs, Rb, Pb, Sn, I, Br) organic and inorganic constituents, and a variety of new embodiments including layered, double perovskites, and metal-deficient perovskites are being explored. Although most experimentation is guided by intuition and trial-and-error-based Edisonian approaches, rational strategies underpinned by computational screening and targeted experimental validation are emerging. In addressing emergent perovskites, this perspective discusses the rational design methodology leveraging density functional theory-based high-throughput computational screening coupled to downselection strategies to accelerate the discovery of materials and industrialization of perovskite solar cells. |
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| AbstractList | Perovskite solar cells, with efficiencies of 22.1%, are the only solution-processable technology to outperform multicrystalline silicon and thin-film solar cells. Whereas substantial progress has been made in scalability and stability, toxicity concerns drive the need for lead replacement, intensifying research into the broad palette of elemental substitutions, solid solutions, and multidimensional structures. Perovskites have gone from comprising three to more than eight (CH3NH3, HC(NH2)2, Cs, Rb, Pb, Sn, I, Br) organic and inorganic constituents, and a variety of new embodiments including layered, double perovskites, and metal-deficient perovskites are being explored. Although most experimentation is guided by intuition and trial-and-error-based Edisonian approaches, rational strategies underpinned by computational screening and targeted experimental validation are emerging. In addressing emergent perovskites, this perspective discusses the rational design methodology leveraging density functional theory-based high-throughput computational screening coupled to downselection strategies to accelerate the discovery of materials and industrialization of perovskite solar cells. |
| Author | Chakraborty, Sudip Mhaisalkar, Subodh G Sherburne, Matthew Asta, Mark Xie, Wei Ahuja, Rajeev Mathews, Nripan |
| AuthorAffiliation | School of Materials Science and Engineering Department of Materials Science and Engineering Energy Research Institute @NTU (ERI@N) Uppsala University Materials Theory Division, Department of Physics and Astronomy Nanyang Technological University |
| AuthorAffiliation_xml | – name: Uppsala University – name: Materials Theory Division, Department of Physics and Astronomy – name: School of Materials Science and Engineering – name: Energy Research Institute @NTU (ERI@N) – name: Department of Materials Science and Engineering – name: Nanyang Technological University |
| Author_xml | – sequence: 1 givenname: Sudip orcidid: 0000-0002-6765-2084 surname: Chakraborty fullname: Chakraborty, Sudip email: sudiphys@gmail.com, sudip.chakraborty@physics.uu.se organization: Uppsala University – sequence: 2 givenname: Wei orcidid: 0000-0003-1501-896X surname: Xie fullname: Xie, Wei organization: Department of Materials Science and Engineering – sequence: 3 givenname: Nripan orcidid: 0000-0001-5234-0822 surname: Mathews fullname: Mathews, Nripan organization: Energy Research Institute @NTU (ERI@N) – sequence: 4 givenname: Matthew surname: Sherburne fullname: Sherburne, Matthew organization: Department of Materials Science and Engineering – sequence: 5 givenname: Rajeev surname: Ahuja fullname: Ahuja, Rajeev organization: Uppsala University – sequence: 6 givenname: Mark surname: Asta fullname: Asta, Mark email: mdasta@berkeley.edu organization: Department of Materials Science and Engineering – sequence: 7 givenname: Subodh G surname: Mhaisalkar fullname: Mhaisalkar, Subodh G organization: Energy Research Institute @NTU (ERI@N) |
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| Snippet | Perovskite solar cells, with efficiencies of 22.1%, are the only solution-processable technology to outperform multicrystalline silicon and thin-film solar... |
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| Title | Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites |
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