In charge transport study, I am using different insulating polymer such as Parylene-C, Polyvinyl alcohol (PVA), polyimide (PI) coated ITO electrode. In analyzing charge transport I need to have information about HOMO and LUMO level of Parylene-C, PVA, and PI.
Journal of Photopolymer Science and Technology Volume 17, Number 2 (2004) 241-246
HFPI-1 HFPI-2
HOMO 6.7 eV 6.9 eV
LUMO 3.3 eV 4.2 eV
In Hyperchem, a program to calculate molecular interaction and HOMO and LUMO levels, you input the molecular structure and then you relax the molecule. Then the program is able to give you theoretical numbers about the HOMO and LUMO levels of any molecule. Depending on the relaxation algorithm you use the values are closer or further away from experimental ones but it gives you a first idea and if no other resource is available, it can be very useful! I hope this helps and if you have questions about the program, feel free to ask. Good luck.
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