First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates

Abstract 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 car...

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Autores principales:	Levi C. Lentz, Alexie M. Kolpak
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/f890237bb1234d98bbcee98b6f9e8e2a
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spelling	oai:doaj.org-article:f890237bb1234d98bbcee98b6f9e8e2a2021-12-02T16:07:03ZFirst-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates10.1038/s41598-017-01296-02045-2322https://doaj.org/article/f890237bb1234d98bbcee98b6f9e8e2a2017-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-01296-0https://doaj.org/toc/2045-2322Abstract 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 photovoltaics.Levi C. LentzAlexie M. KolpakNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Levi C. Lentz Alexie M. Kolpak First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates
description	Abstract 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 photovoltaics.
format	article
author	Levi C. Lentz Alexie M. Kolpak
author_facet	Levi C. Lentz Alexie M. Kolpak
author_sort	Levi C. Lentz
title	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_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_sort	first-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/f890237bb1234d98bbcee98b6f9e8e2a
work_keys_str_mv	AT leviclentz firstprinciplesdesignofnanostructuredhybridphotovoltaicsbasedonlayeredtransitionmetalphosphates AT alexiemkolpak firstprinciplesdesignofnanostructuredhybridphotovoltaicsbasedonlayeredtransitionmetalphosphates
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First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates

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