Title :
Effect of Carbonyl Impurities on Polyethylene Band Structure Using Density Functional Theory
Author :
Huzayyin, A. ; Boggs, S. ; Ramprasad, R.
Author_Institution :
ECE Dept., Univ. of Toronto, Toronto, ON, Canada
Abstract :
The effect of carbonyl groups on crystalline polyethylene has been studied through computation of the energy band diagram and density of states using density functional theory (DFT). Carbonyl impurity states reduce the effective band gap by about 2.35 eV.
Keywords :
electronic density of states; energy gap; impurity states; polymers; DFT; band gap; carbonyl groups; carbonyl impurity states; crystalline polyethylene band structure; density functional theory; density of states; energy band diagram; Chemicals; Crystallization; Density functional theory; Dielectrics; Electrons; Impurities; Photonic band gap; Polyethylene; Polymers; Quantum computing; Density Functional Theory; Polythylene Carbonyl Impurities;
Conference_Titel :
Electrical Insulation and Dielectric Phenomena, 2008. CEIDP 2008. Annual Report Conference on
Conference_Location :
Quebec, QC
Print_ISBN :
978-1-4244-2548-8
Electronic_ISBN :
978-1-4244-2549-5
DOI :
10.1109/CEIDP.2008.4772879
