Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells
Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding...
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| Published in | Science (American Association for the Advancement of Science) Vol. 379; no. 6633; pp. 690 - 694 |
|---|---|
| Main Authors | , , , , , , , , , , , , , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
The American Association for the Advancement of Science
17.02.2023
AAAS |
| Subjects | |
| Online Access | Get full text |
| ISSN | 0036-8075 1095-9203 1095-9203 |
| DOI | 10.1126/science.ade3970 |
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| Abstract | Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours.
Lewis base molecules that contain electron-donating atoms such as oxygen or sulfur can bind to undercoordinated lead atoms and passivate defects at interfaces and grain boundaries in perovskite films. Li
et al
. used density functional theory to screen potential Lewis bases and found that phosphorus-containing molecules showed the strongest binding to lead. A small amount of 1,3-bis(diphenylphosphino)propane stabilized inverted perovskite solar cells. The solar cells could maintain a power conversion efficiency of about 23% for more than 1500 hours under open-circuit conditions at 85°C. —PDS
A phosphorus-containing Lewis-base molecule passivates and bridges perovskite grain boundaries and interfaces. |
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| AbstractList | Phosphorus stabilization of perovskitesLewis base molecules that contain electron-donating atoms such as oxygen or sulfur can bind to undercoordinated lead atoms and passivate defects at interfaces and grain boundaries in perovskite films. Li et al. used density functional theory to screen potential Lewis bases and found that phosphorus-containing molecules showed the strongest binding to lead. A small amount of 1,3-bis(diphenylphosphino)propane stabilized inverted perovskite solar cells. The solar cells could maintain a power conversion efficiency of about 23% for more than 1500 hours under open-circuit conditions at 85°C. —PDS Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours.Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours. Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours. Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1,3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours. Lewis base molecules that contain electron-donating atoms such as oxygen or sulfur can bind to undercoordinated lead atoms and passivate defects at interfaces and grain boundaries in perovskite films. Li et al . used density functional theory to screen potential Lewis bases and found that phosphorus-containing molecules showed the strongest binding to lead. A small amount of 1,3-bis(diphenylphosphino)propane stabilized inverted perovskite solar cells. The solar cells could maintain a power conversion efficiency of about 23% for more than 1500 hours under open-circuit conditions at 85°C. —PDS A phosphorus-containing Lewis-base molecule passivates and bridges perovskite grain boundaries and interfaces. |
| Author | Ellingson, Randy J. Abudulimu, Abasi Wang, Zaiwei Xian, Yeming Fu, Fan Chen, Lei Zeng, Lewei Li, You Chen, Bin Park, So Min Lai, Huagui Bi, Enbing Chung, Jaehoon Zhu, Tao Ginger, David S. Jiang, Fangyuan Liu, Yanjiang Li, Chongwen Sargent, Edward H. Wang, Xiaoming Chen, Hao Grice, Corey R. Song, Zhaoning Yan, Yanfa |
| Author_xml | – sequence: 1 givenname: Chongwen orcidid: 0000-0001-8514-190X surname: Li fullname: Li, Chongwen organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 2 givenname: Xiaoming surname: Wang fullname: Wang, Xiaoming organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 3 givenname: Enbing surname: Bi fullname: Bi, Enbing organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 4 givenname: Fangyuan orcidid: 0000-0002-7987-547X surname: Jiang fullname: Jiang, Fangyuan organization: Department of Chemistry, University of Washington, Seattle, WA 98195, USA – sequence: 5 givenname: So Min orcidid: 0000-0001-7677-5564 surname: Park fullname: Park, So Min organization: The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada – sequence: 6 givenname: You surname: Li fullname: Li, You organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 7 givenname: Lei surname: Chen fullname: Chen, Lei organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 8 givenname: Zaiwei orcidid: 0000-0001-9725-0206 surname: Wang fullname: Wang, Zaiwei organization: The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada – sequence: 9 givenname: Lewei surname: Zeng fullname: Zeng, Lewei organization: The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada – sequence: 10 givenname: Hao orcidid: 0000-0002-6995-0288 surname: Chen fullname: Chen, Hao organization: The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada – sequence: 11 givenname: Yanjiang orcidid: 0000-0002-6119-2793 surname: Liu fullname: Liu, Yanjiang organization: The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada – sequence: 12 givenname: Corey R. orcidid: 0000-0002-0841-5943 surname: Grice fullname: Grice, Corey R. organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA., Center for Materials and Sensors Characterization, The University of Toledo, Toledo, OH 43606, USA – sequence: 13 givenname: Abasi orcidid: 0000-0002-1794-0993 surname: Abudulimu fullname: Abudulimu, Abasi organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 14 givenname: Jaehoon surname: Chung fullname: Chung, Jaehoon organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 15 givenname: Yeming surname: Xian fullname: Xian, Yeming organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 16 givenname: Tao orcidid: 0000-0002-0462-799X surname: Zhu fullname: Zhu, Tao organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 17 givenname: Huagui orcidid: 0000-0003-3191-3999 surname: Lai fullname: Lai, Huagui organization: Laboratory for Thin Films and Photovoltaics, Empa–Swiss Federal Laboratories for Materials Science and Technology, Dübendorf 8600, Switzerland – sequence: 18 givenname: Bin orcidid: 0000-0002-2106-7664 surname: Chen fullname: Chen, Bin organization: The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada., Department of Chemistry, Northwestern University, Evanston, IL 60208, USA – sequence: 19 givenname: Randy J. surname: Ellingson fullname: Ellingson, Randy J. organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 20 givenname: Fan orcidid: 0000-0002-3647-4086 surname: Fu fullname: Fu, Fan organization: Laboratory for Thin Films and Photovoltaics, Empa–Swiss Federal Laboratories for Materials Science and Technology, Dübendorf 8600, Switzerland – sequence: 21 givenname: David S. orcidid: 0000-0002-9759-5447 surname: Ginger fullname: Ginger, David S. organization: Department of Chemistry, University of Washington, Seattle, WA 98195, USA – sequence: 22 givenname: Zhaoning orcidid: 0000-0002-6677-0994 surname: Song fullname: Song, Zhaoning organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA – sequence: 23 givenname: Edward H. orcidid: 0000-0003-0396-6495 surname: Sargent fullname: Sargent, Edward H. organization: The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada., Department of Chemistry, Northwestern University, Evanston, IL 60208, USA., Department of Electrical and Computer Engineering, Northwestern University, Evanston, IL 60208, USA – sequence: 24 givenname: Yanfa orcidid: 0000-0003-3977-5789 surname: Yan fullname: Yan, Yanfa organization: Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/36795809$$D View this record in MEDLINE/PubMed https://www.osti.gov/servlets/purl/1959189$$D View this record in Osti.gov |
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| Snippet | Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide... Phosphorus stabilization of perovskitesLewis base molecules that contain electron-donating atoms such as oxygen or sulfur can bind to undercoordinated lead... |
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| SubjectTerms | Circuits Crystal defects Density functional theory Energy conversion efficiency Grain boundaries Interfaces Lewis base Perovskites Phosphorus Photovoltaic cells Solar cells SOLAR ENERGY Sulfur |
| Title | Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells |
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