First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates
The performance of bulk organic and hybrid organic-inorganic heterojunction photovoltaics is often limited by high carrier recombination arising from strongly bound excitons and low carrier mobility. Structuring materials to minimize the length scales required for exciton separation and carrier coll...
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| Format: | Article |
| Language: | en_US |
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Nature Publishing Group
2017
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| Online Access: | http://hdl.handle.net/1721.1/110168 https://orcid.org/0000-0002-1353-9326 https://orcid.org/0000-0002-4347-0139 |
| _version_ | 1811085938625871872 |
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| author | Lentz, Levi Carl Kolpak, Alexie M. |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Lentz, Levi Carl Kolpak, Alexie M. |
| author_sort | Lentz, Levi Carl |
| collection | MIT |
| description | The performance of bulk organic and hybrid organic-inorganic heterojunction photovoltaics is often limited by high carrier recombination arising from strongly bound excitons and low carrier mobility. Structuring materials to minimize the length scales required for exciton separation and carrier collection is therefore a promising approach for improving efficiency. In this work, first-principles computations are employed to design and characterize a new class of photovoltaic materials composed of layered transition metal phosphates (TMPs) covalently bound to organic absorber molecules to form nanostructured superlattices. Using a combination of transition metal substitution and organic functionalization, the electronic structure of these materials is systematically tuned to design a new hybrid photovoltaic material predicted to exhibit very low recombination due to the presence of a local electric field and spatially isolated, high mobility, two-dimensional electron and hole conducting channels. Furthermore, this material is predicted to have a large open-circuit voltage of 1.7 V. This work suggests that hybrid TMPs constitute an interesting class of materials for further investigation in the search for achieving high efficiency, high power, and low cost photo Zirconium phosphate was chosen, in part, due to previous experiment voltaics. |
| first_indexed | 2024-09-23T13:17:49Z |
| format | Article |
| id | mit-1721.1/110168 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T13:17:49Z |
| publishDate | 2017 |
| publisher | Nature Publishing Group |
| record_format | dspace |
| spelling | mit-1721.1/1101682022-10-01T14:23:08Z First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates Lentz, Levi Carl Kolpak, Alexie M. Massachusetts Institute of Technology. Department of Mechanical Engineering Lentz, Levi Carl Kolpak, Alexie M. The performance of bulk organic and hybrid organic-inorganic heterojunction photovoltaics is often limited by high carrier recombination arising from strongly bound excitons and low carrier mobility. Structuring materials to minimize the length scales required for exciton separation and carrier collection is therefore a promising approach for improving efficiency. In this work, first-principles computations are employed to design and characterize a new class of photovoltaic materials composed of layered transition metal phosphates (TMPs) covalently bound to organic absorber molecules to form nanostructured superlattices. Using a combination of transition metal substitution and organic functionalization, the electronic structure of these materials is systematically tuned to design a new hybrid photovoltaic material predicted to exhibit very low recombination due to the presence of a local electric field and spatially isolated, high mobility, two-dimensional electron and hole conducting channels. Furthermore, this material is predicted to have a large open-circuit voltage of 1.7 V. This work suggests that hybrid TMPs constitute an interesting class of materials for further investigation in the search for achieving high efficiency, high power, and low cost photo Zirconium phosphate was chosen, in part, due to previous experiment voltaics. Solid-State Solar-Thermal Energy Conversion Center (DE-SC0001299) Solid-State Solar-Thermal Energy Conversion Center (DE-FG02-09ER46577) 2017-06-22T15:22:00Z 2017-06-22T15:22:00Z 2017-04 2017-02 Article http://purl.org/eprint/type/JournalArticle 2045-2322 http://hdl.handle.net/1721.1/110168 Lentz, Levi C. and Kolpak, Alexie M. “First-Principles Design of Nanostructured Hybrid Photovoltaics Based on Layered Transition Metal Phosphates.” Scientific Reports 7, no. 1 (April 2017): 1248 © 2017 The Author(s) https://orcid.org/0000-0002-1353-9326 https://orcid.org/0000-0002-4347-0139 en_US http://dx.doi.org/10.1038/s41598-017-01296-0 Scientific Reports Creative Commons Attribution 4.0 International License http://creativecommons.org/licenses/by/4.0/ application/pdf Nature Publishing Group Nature |
| spellingShingle | Lentz, Levi Carl Kolpak, Alexie M. First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates |
| title | First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates |
| title_full | First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates |
| title_fullStr | First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates |
| title_full_unstemmed | First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates |
| title_short | First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates |
| title_sort | first principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates |
| url | http://hdl.handle.net/1721.1/110168 https://orcid.org/0000-0002-1353-9326 https://orcid.org/0000-0002-4347-0139 |
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