Quantum Mechanical Studies of Carbonyl Impurities in Dielectric Polyethylene

被引：39

作者：

Huzayyin, A. ^{[1
,2
]}

Boggs, S. ^{[1
,2
]}

Ramprasad, R. ^{[2
]}

机构：

[1] Univ Toronto, Edward S Rogers Sr Dept Elect & Comp Engn, Toronto, ON M5S 3G4, Canada

[2] Univ Connecticut, Inst Mat Sci, Storrs, CT 06269 USA

来源：

IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION | 2010年 / 17卷 / 03期

关键词：

Polymers; polyethylene; high field phenomena; carbonyl impurities; computational quantum mechanics; density functional theory; ELECTRONIC-STRUCTURE; INSULATORS; TRANSPORT; DEFECTS;

D O I：

10.1109/TDEI.2010.5492267

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The effect of carbonyl impurities on the solid state physics of polyethylene has been studied through the use of density functional theory. Impurity formation energy, local physical disorder, effect on polyethylene electronic structure, and enhancement of interchain interaction were determined. Estimates of deep traps introduced directly by carbonyl and shallow traps introduced indirectly by carbonyl induced local disorder are in agreement with experimental data and other computational studies.

引用

页码：920 / 925

页数：6

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