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Rational Design: A High-Throughput Computational Screening and Experimental Validation Methodology for Lead-Free and Emergent Hybrid Perovskites
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-6765-2084
Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA..
Nanyang Technol Univ, Sch Mat Sci & Engn, Nanyang Ave, Singapore 639798, Singapore.;ERI N, Res Techno Plaza,X Frontier Block,Level 5, Singapore 637553, Singapore..
Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA..
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2017 (English)In: ACS ENERGY LETTERS, ISSN 2380-8195, Vol. 2, no 4, 837-845 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 2, no 4, 837-845 p.
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-322214DOI: 10.1021/acsenergyiett.7b00035ISI: 000399636600016OAI: oai:DiVA.org:uu-322214DiVA: diva2:1096408
Available from: 2017-05-17 Created: 2017-05-17 Last updated: 2017-05-22Bibliographically approved

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CiteExportLink to record
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