Skip to Main Content

Title ImagePublic Abstract


DE-SC0018322: Development of efficient solar cells using combination of QSPR and DFT approaches

Award Status: Inactive
  • Institution: Jackson State University, Jackson, MS
  • DUNS: 044507085
  • Most Recent Award Date: 10/27/2020
  • Number of Support Periods: 3
  • PM: Holder, Aaron
  • Current Budget Period: 09/15/2019 - 12/31/2020
  • Current Project Period: 09/15/2017 - 12/31/2020
  • PI: Leszczynski, Jerzy
  • Supplement Budget Period: N/A

Public Abstract


Research on renewable energy is one of the most important issues of global energy policy due to the growth of day to day energy consumption in public life as well as in industry and transport services.  Our fossil energy resources on this planet are limited, and are not sufficient to meet such a demand in future. The abundant solar energy, on the other hand, could become one of such future resources as the incident solar energy on earth per hour exceeds the current consumption of the energy of the world per year. Therefore, the efficient solar energy conversion provides the promising technology for balancing the increasing energy demand.


The solar energy conversion is available in the present days in industrial photovoltaic cells and such cells use monocrystalline silicon, polycrystalline silicon, amorphous silicon, cadmium telluride, copper indium selenide/sulfide, or gallium-arsenide-based multi-junction material systems. The efficiencies of these devices are as high as 25%. The other way to use solar energy is through chemical conversions. These are pre-industrial technologies, which involve light-absorbing dyes, quantum dot (QD) solar devices, and organic/polymer solar cells. Lots of experimental studies are available in these directions. These cells are still below performing, although they are deemed to be the solar cells for future, if efficient materials could be designed for such a purpose. The present project is oriented towards such a design using computational approaches. Currently there are various riddles to properly understand the functioning of such solar cells. These are related to the basically electron-transfer mechanisms in such devices. Present state of the art theoretical (quantum-chemical) open-source software techniques proposed here provide way to comprehend such mechanisms


Computational studies in the present research proposal are oriented towards the understanding of the basic electron transfer mechanism as well as material-properties in two different type of solar cells viz. organic/polymer solar cells (PSC) and dye-sensitized solar cells (DSSC). A statistical technique based on quantitative structure-property relation (QSPR) analysis combined with state of the art quantum-chemical methods will be used to predict the electronic properties of such materials. The QSPR analysis will be used to screen the fullerene-based materials used in PSC and the dyes of DSSC. Selected materials will be used to study their structures and nature of interactions in their composites, i.e. polymers (in PSC)/metal oxides (in DSSC). The excited state properties and electron transfer rate between such materials (polymers to fullerenes/dyes to metal-oxides) under the influence of solar excitation will be investigated using state of the art quantum-chemical theories. The results from these in silico studies are expected to be useful for efficient materials design in PSC/DSSC and the findings are also expected to broadly impact energy efficiency, and productivity.


Scroll to top