DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Scientific Reports
ORCiD logo [1];  [2]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering; Massachusetts Institute of Technology
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering

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.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
SC0001299; SC0001299
OSTI ID:
1368357
Journal Information:
Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 7; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

References (54)

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal April 1990
A fullerene–single wall carbon nanotube complex for polymer bulk heterojunction photovoltaic cells journal January 2007
Evaluation of Acceptor Strength in Thiophene Coupled Donor–Acceptor Chromophores for Optimal Design of Organic Photovoltaic Materials journal December 2012
Organically pillared microporous zirconium phosphonates journal July 2002
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations dataset January 2019
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases journal April 2009
Evaluation of Acceptor Strength in Thiophene Coupled Donor–Acceptor Chromophores for Optimal Design of Organic Photovoltaic Materials journal December 2012
BoltzTraP. A code for calculating band-structure dependent quantities journal July 2006
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal September 2010
Proposed Photosynthesis Method for Producing Hydrogen from Dissociated Water Molecules Using Incident Near-Infrared Light journal January 2014
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations dataset January 2019
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal September 1992
Proposed Photosynthesis Method for Producing Hydrogen from Dissociated Water Molecules Using Incident Near-Infrared Light journal January 2014
Efficiency enhancement in organic solar cells with ferroelectric polymers journal February 2011
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Origin of the Open Circuit Voltage of Plastic Solar Cells journal October 2001
Large-scale self-assembled zirconium phosphate smectic layers via a simple spray-coating process journal April 2014
Preparation of zirconium phenylphosphonate films with different crystallite orientations on polystyrene substrates by in situ hydrothermal crystallization journal March 2011
Origin of the Open Circuit Voltage of Plastic Solar Cells journal October 2001
Efficient and Flexible ITO-Free Organic Solar Cells Using Highly Conductive Polymer Anodes journal November 2008
Preparation, Characterization, and Structure of α-Zirconium Hydrogen Phosphate Hemihydrate journal December 1994
Significant Conductivity Enhancement of Conductive Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Films through a Treatment with Organic Carboxylic Acids and Inorganic Acids journal January 2010
Electrical properties of ?-zirconium phosphate and its alkali salts in a humid atmosphere journal August 1988
Enhanced charge separation in organic photovoltaic films doped with ferroelectric dipoles journal January 2012
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Polar Orientation of Dyes in Robust Multilayers by Zirconium Phosphate-Phosphonate Interlayers journal December 1991
Bulk heterojunction solar cells with internal quantum efficiency approaching 100% journal April 2009
Improved performance and stability in quantum dot solar cells through band alignment engineering journal May 2014
Preparation of zirconium phenylphosphonate films with different crystallite orientations on polystyrene substrates by in situ hydrothermal crystallization journal March 2011
Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization journal January 2016
Bulk heterojunction solar cells with internal quantum efficiency approaching 100% journal April 2009
Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization journal January 2016
journal November 2008
Improved performance and stability in quantum dot solar cells through band alignment engineering journal May 2014
Generalized Gradient Approximation Made Simple journal October 1996
journal April 2009
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases journal April 2009
Efficient and Flexible ITO-Free Organic Solar Cells Using Highly Conductive Polymer Anodes journal November 2008
Significant Conductivity Enhancement of Conductive Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Films through a Treatment with Organic Carboxylic Acids and Inorganic Acids journal January 2010
Efficiency enhancement in organic solar cells with ferroelectric polymers journal February 2011
Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization journal January 2016
Generalized Gradient Approximation Made Simple journal October 1996
Long-term stability of organic–dye-sensitized solar cells based on an alkyl-functionalized carbazole dye journal January 2009
Preparation, Characterization, and Structure of α-Zirconium Hydrogen Phosphate Hemihydrate journal December 1994
Exciton binding energies in organic semiconductors journal October 2003
A survey of Hammett substituent constants and resonance and field parameters journal March 1991
New advances in zirconium phosphate and phosphonate chemistry: Structural archetypes journal January 2008
High open-circuit voltage photovoltaic devices from carbon-nanotube-polymer composites journal February 2003
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
New advances in zirconium phosphate and phosphonate chemistry: Structural archetypes journal January 2008
A survey of Hammett substituent constants and resonance and field parameters journal March 1991
Enhanced charge separation in organic photovoltaic films doped with ferroelectric dipoles journal January 2012

Cited By (1)

Predicting HSE band gaps from PBE charge densities via neural network functionals journal January 2020