Ontology highlight
ABSTRACT:
SUBMITTER: Wong BM
PROVIDER: S-EPMC3334251 | biostudies-literature | 2011 Sep
REPOSITORIES: biostudies-literature
Wong Bryan M BM Cordaro Joseph G JG
The journal of physical chemistry. C, Nanomaterials and interfaces 20110713 37
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid functionals with fully periodic boundary conditions to understand the effect of chemical functionalization on the electronic structure of these materials. The use of predictive first-principles calculations coupled with simple chemical arguments highlights the c ...[more]