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Photovoltaic Theory and Modeling

Los Alamos National Laboratory

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Effect of Ligands on semiconductor QD DOS (quantum chemistry calculations)
Effect of Ligands on semiconductor QD DOS (quantum chemistry calculations)

Technology Marketing SummaryThe scientists developing this capability welcome the opportunity to unite with industry and advance its potential.DescriptionAs the solar industry works to build the infrastructure necessary to make electricity from photovoltaic (PV) technologies cost-competitive with grid electricity by 2015, many technical challenges emerge along the way. Los Alamos National Laboratory (LANL) researchers are working to anticipate and solve these challenges by modeling multi-scale, light-harvesting processes in nanomaterials.

The design of efficient PV cells necessitates an optimization of the device’s energy band structure to the solar spectrum; this, in turn, calls for the engineering of materials with controlled energy band structures. The energy band structure of a PV device can be determined by a myriad of aspects including the composition, surface chemistry, and lattice strain effects of the material itself. To support this effort, LANL researchers are using theoretical modeling to study a variety of effects including:
  • Modeling of new materials for PV applications
  • Impacts of amorphous optically-active conjugated polymers on light-harvesting properties
  • Effects of ligands on semiconductor quantum dot (QD) functionality
  • Contributions of direct photogeneration and population relaxation on the total quantum efficiency of carrier multiplication in lead selenide QDs
  • Effects of plasmonically-enhanced nanoparticles on energy transport
  • Impact of carrier transport phenomena on photovoltaic efficiency
  • Effects of conformational disorder in bulk polymeric materials on electronic transport
For example, QDs are a promising technology for PV applications because they exhibit carrier multiplication, which could substantially improve solar-cell efficiency. Though surface ligands can improve the electronic properties of quantum dots, they can also lead to impurities and defects. The graph above is a product of LANL’s density functional theory calculations that provide atomistic information on the morphology, electronic structure, and optical response of QDs capped with different numbers of ligands; these rigorous studies are shedding light on the role ligands play in the optoelectronic properties of QDs, which in turn is accelerating the path to a device incorporating QDs.

The ultimate goal of this research is to determine the optimal composition of semiconductor structures in order to engineer materials with the electronic and optical properties necessary to increase power-conversion efficiency in solar cells.
  • Maximize conversion efficiency
  • Optimize PV device design
  • Take full advantage of light- harvesting processes in nanomaterials
  • Fully exploit quantum dot technology
Applications and IndustriesDesign and optimization of
efficient PV cells
  • Utility
  • Commercial
  • Residential
  • Building-integrated
Technology Status
Development StageAvailabilityPublishedLast Updated

Contact LANL About This Technology

To: Laura Barber<>