Effects of chemical defects on anisotropic dielectric response of polyethylene
Shogo Fukushima,
Subodh Tiwari,
Hiroyuki Kumazoe,
Rajiv K. Kalia,
Aiichiro Nakano,
Fuyuki Shimojo,
Priya Vashishta
Affiliations
Shogo Fukushima
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Subodh Tiwari
Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, Department of Computer Science, Department of Chemical Engineering & Materials Science, University of Southern California, Los Angeles, California 90089-0242, USA
Hiroyuki Kumazoe
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Rajiv K. Kalia
Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, Department of Computer Science, Department of Chemical Engineering & Materials Science, University of Southern California, Los Angeles, California 90089-0242, USA
Aiichiro Nakano
Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, Department of Computer Science, Department of Chemical Engineering & Materials Science, University of Southern California, Los Angeles, California 90089-0242, USA
Fuyuki Shimojo
Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Priya Vashishta
Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, Department of Computer Science, Department of Chemical Engineering & Materials Science, University of Southern California, Los Angeles, California 90089-0242, USA
Dielectric polymers such as polyethylene (PE) have a wide range of energy and electronic applications. While recent studies have shown significant effects of chemical defects on the electronic structure of PE, those on the dielectric properties remain elusive. Here, first-principles quantum-mechanical calculations show anisotropic dielectric constants of PE, which are sensitive to the type of defects. Specifically, addition of iodine defects increases the high-frequency dielectric constant. Addition of hydroxyl or carboxyl group, on the other hand, causes noticeable anisotropic changes in the static dielectric constant, which is well elucidated through the rotation and concerted motions of chemical groups. The sensitivity of these defects may be exploited to rationally alter the behavior of PE.
