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Improving DFT Modeling of EPR Data for Small Molecule Organic Photovoltaics

Award Number: SC3GM122614
ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES
OPDIV: NIH
AWARD CLASS: DISCRETIONARY
AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)
PERIOD OF PERFORMANCE START DATE: 08/01/2017
PERIOD OF PERFORMANCE END DATE: 07/31/2021

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Improving DFT Modeling of EPR Data for Small Molecule Organic Photovoltaics - PROJECT SUMMARY The movement of an electron from one redox active site to another is central to the function of many biological systems including respiration and photosynthesis. In natural photosynthesis, Photosystem II (PSII) catalyzes the water splitting reaction and is seen as a template for designing new solar devices. A critical part of this design process is to fully understand electron transfer processes in smaller model systems. We have recently investigated electron transfer in polymer-fullerene solar devices (bulk heterojunction solar cells) by combining electron paramagnetic resonance (EPR) experiments with density functional theory (DFT) calculations. However, we found that comparing small oligomers to experimental results of the full polymer system made interpretation of the results difficult. We hypothesize that comparing our DFT calculations directly to the results for small oligomers will allow a better assessment of the agreement between calculation and experiment. It is important to determine what functionals are suitable if DFT calculations are to be used to guide solar cell design. In Aim 1, we will determine which functionals adequately model oligomers that contain silicon and germanium as central atoms (rather than the more common carbon). In Aim 2, we will determine the true extent of charge delocalization by comparing results for oligomers that span the range suggested for delocalization lengths. At the conclusion of this work, we will have expanded knowledge of how to model electron donating systems and provided tools that can be used to model newly developed solar devices which will make such devices more economically viable and reduce our reliance on fossil fuels.


Issue Date FY	Funding FY	Legal Entity Name	Legal Entity Address	Legal Entity City	Legal Entity State	Legal Entity Zip Code	Legal Entity COUNTY	Legal Entity COUNTRY	Assistance Listing	Award Code	Budget Year	Action Date	Action Type	Action Amount

Issue Date FY: 2023 ( Subtotal = $20,958 )
2023	2019	CHICAGO STATE UNIVERSITY	9501 S KING DR	CHICAGO	IL	60628	COOK	USA	Biomedical Research and Research Training	000	3	3/9/2023	NON-COMPETING CONTINUATION	$20,958
														Subtotal = $20,958

Issue Date FY: 2022 ( Subtotal = -$55,352 )
2022	2019	CHICAGO STATE UNIVERSITY	9501 S KING DR	CHICAGO	IL	60628	COOK	USA	Biomedical Research and Research Training	000	3	3/6/2022	NON-COMPETING CONTINUATION	-$55,352
														Subtotal = -$55,352

Issue Date FY: 2019 ( Subtotal = $102,602 )
2019	2019	CHICAGO STATE UNIVERSITY	9501 S KING DR	CHICAGO	IL	60628	COOK	USA	Biomedical Research and Research Training	000	3	8/9/2019	NON-COMPETING CONTINUATION	$102,602
														Subtotal = $102,602

Issue Date FY: 2018 ( Subtotal = $97,680 )
2018	2018	CHICAGO STATE UNIVERSITY	9501 S KING DR	CHICAGO	IL	60628	COOK	USA	Biomedical Research and Research Training	000	2	7/9/2018	NON-COMPETING CONTINUATION	$97,680
														Subtotal = $97,680

Issue Date FY: 2017 ( Subtotal = $97,680 )
2017	2017	CHICAGO STATE UNIVERSITY	9501 S KING DR	CHICAGO	IL	60628	COOK	USA	Biomedical Research and Research Training	000	1	7/24/2017	NEW	$97,680
														Subtotal = $97,680

Grand Total All Awards = $263,568

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Improving DFT Modeling of EPR Data for Small Molecule Organic Photovoltaics

Award Number: SC3GM122614

ORGANIZATION: NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES

OPDIV: NIH

AWARD CLASS: DISCRETIONARY

AWARD ACTIVITY TYPE: SCIENTIFIC/HEALTH RESEARCH (INCLUDES SURVEYS)

PERIOD OF PERFORMANCE START DATE: 08/01/2017

PERIOD OF PERFORMANCE END DATE: 07/31/2021

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