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Title: 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 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. Here, 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.

Authors:
ORCiD logo [1];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1368357
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY

Citation Formats

Lentz, Levi C., and Kolpak, Alexie M. First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates. United States: N. p., 2017. Web. doi:10.1038/s41598-017-01296-0.
Lentz, Levi C., & Kolpak, Alexie M. First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates. United States. doi:10.1038/s41598-017-01296-0.
Lentz, Levi C., and Kolpak, Alexie M. Fri . "First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates". United States. doi:10.1038/s41598-017-01296-0. https://www.osti.gov/servlets/purl/1368357.
@article{osti_1368357,
title = {First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates},
author = {Lentz, Levi C. and Kolpak, Alexie M.},
abstractNote = {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. Here, 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.},
doi = {10.1038/s41598-017-01296-0},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {2017},
month = {4}
}

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Enhanced charge separation in organic photovoltaic films doped with ferroelectric dipoles
journal, January 2012

  • Nalwa, Kanwar S.; Carr, John A.; Mahadevapuram, Rakesh C.
  • Energy & Environmental Science, Vol. 5, Issue 5
  • DOI: 10.1039/c2ee03478f

A survey of Hammett substituent constants and resonance and field parameters
journal, March 1991

  • Hansch, Corwin.; Leo, A.; Taft, R. W.
  • Chemical Reviews, Vol. 91, Issue 2
  • DOI: 10.1021/cr00002a004

Exciton binding energies in organic semiconductors
journal, October 2003


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

New advances in zirconium phosphate and phosphonate chemistry: Structural archetypes
journal, January 2008


Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Efficiency enhancement in organic solar cells with ferroelectric polymers
journal, February 2011

  • Yuan, Yongbo; Reece, Timothy J.; Sharma, Pankaj
  • Nature Materials, Vol. 10, Issue 4
  • DOI: 10.1038/nmat2951

Bulk heterojunction solar cells with internal quantum efficiency approaching 100%
journal, April 2009

  • Park, Sung Heum; Roy, Anshuman; Beaupré, Serge
  • Nature Photonics, Vol. 3, Issue 5, p. 297-302
  • DOI: 10.1038/nphoton.2009.69

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Improved performance and stability in quantum dot solar cells through band alignment engineering
journal, May 2014

  • Chuang, Chia-Hao M.; Brown, Patrick R.; Bulović, Vladimir
  • Nature Materials, Vol. 13, Issue 8, p. 796-801
  • DOI: 10.1038/nmat3984

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006


Preparation, Characterization, and Structure of α-Zirconium Hydrogen Phosphate Hemihydrate
journal, December 1994

  • Alberti, G.; Costantino, U.; Millini, R.
  • Journal of Solid State Chemistry, Vol. 113, Issue 2
  • DOI: 10.1006/jssc.1994.1373

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

High open-circuit voltage photovoltaic devices from carbon-nanotube-polymer composites
journal, February 2003

  • Kymakis, E.; Alexandrou, I.; Amaratunga, G. A. J.
  • Journal of Applied Physics, Vol. 93, Issue 3
  • DOI: 10.1063/1.1535231

Electrical properties of ?-zirconium phosphate and its alkali salts in a humid atmosphere
journal, August 1988

  • Sadaoka, Y.; Matsuguchi, M.; Sakai, Y.
  • Journal of Materials Science, Vol. 23, Issue 8
  • DOI: 10.1007/BF00547435