Tuning optical and electronic properties via molecular engineering of photon upconverting nanocrystal core and IR emitting electronically conducting donor-acceptor type polymer shell architectures
Abstract
The proposed research involves the computational chemical simulations for optical, electrical and structural properties of donor-acceptor (D-A) type of electronically conducting polymers, photon upconverting lanthanide ion-doped sodium yttrium tetrafluoride nanocrystals, and their core-shell structures. It also involves the chemical and electrochemical synthesis of their respective materials and structures, and comparing theoretical data with the empirical results thus obtained. Computational simulations will be done by changing the D and A units, solubilizing alkyl substituents and anchoring hydroxyl and carboxyl groups and their positions of attachments to the monomer structures to construct a database of optical, electrical and structural properties of D-A type oligomers and polymers. The acceptor units used will be based on both synthetic materials as well as those isolated and modified from natural products. The monomer units will be constructed by attaching suitable donor units to the acceptor units via Suzuki and Kumada coupling reactions. The donor units chosen will be electron rich heterocyclic aromatic compound such as thiophene, furan, their bi- and ter-derivatives, ethylenedioxythiophene, and so on. The oligomers will be synthesized by coupling monomers in sequential order while polymers will be prepared by electro-polymerization. The initiators and coupling agents such as terthiophene are used if and when required to aid electro-copolymerization. Materials capable of up-converting near and mid-infrared photons to visible or ultraviolet photons will be designed by utilizing lanthanide ion-doped sodium yttrium tetrafluoride nanocrystals. Simulations will be done by changing type, position and extent of lanthanide ion doping to investigate their fundamental optical and electronic properties which will be verified by synthesizing the respective materials. The photon up-converting nanocrystal core and D-A type electronically conducting polymer shell nanotechnological architectures will be designed and their properties will be investigated through computational simulations. The core-shell structures will then be prepared and theoretical data will be verified experimentally.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Nov 17, 2022
- Source ID
- FA23862114096
Entities
People
- Mudiyanselage Rajapakse
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of Peradeniya