Structure-packing-function relationships of crystalline and amorphous organic electronic materials

Semiconductors derived from π-conjugated molecular materials offer distinctive characteristics that make them of interest for a wide range of electronics applications. Quantum-chemical calculations will be used to determine how changes in chemical composition impact molecular packing in the solid state, and in turn the resulting electronic, electrical, and optical properties of novel organic semiconductors. Emphasis will be placed on making connections between the nature and strength of the non-covalent intermolecular interactions, which can be controlled through precise molecular design, that determine molecular packing and material electronic and optical properties.

Researchers:

John Anthony (PI)
Karl Thorley, Postdoc

Micai Benford

Hoang Le, Centre College, Added 06/11/2021

Software:

Gaussian09, NWChem, PSI4

UK Collaborator:

Chad Risko
https://wiki.ccs.uky.edu/tiki/tiki-editpage.php?page=Anthony%2C+John&hdr=1

Publications

Grants