Effect of incorporating aromatic and chiral groups on the dielectric properties of poly(dimethyltin esters).
High-dielectric constant materials are critical for numerous applications such as photovoltaics, photonics, transistors, and capacitors. There are numerous polymers used as dielectric layers in these applications but can suffer from having a low dielectric constant, small band gap, or ferroelectricity. Here, the structure-property relationship of various poly(dimethyltin esters) is described that look to enhance the dipolar and atomic polarization component of the dielectric constant. These polymers are also modeled using first principles calculations based on density functional theory (DFT) to predict such values as the total, electronic, and ionic dielectric constant as well as structure. A strong correlation is achieved between the theoretical and experimental values with the polymers exhibiting dielectric constants >4.5 with dissipation on the order of 10(-3) -10(-2) .
Polymer Program, Institute of Materials Science, University of Connecticut, 97 North Eagleville Rd Storrs, CT, 06269, USA.
Aaron F
AF
Baldwin
Rui
R
Ma
Tran Doan
TD
Huan
Yang
Y
Cao
Ramamurthy
R
Ramprasad
Gregory A
GA
Sotzing
D004560:Electricity; D004952:Esters / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D009947:Organotin Compounds / Q000737:chemistry*; D058105:Polymerization; D014961:X-Ray Diffraction
D004952:Esters; D006841:Hydrocarbons, Aromatic; D009947:Organotin Compounds; C039760:dimethyltin
X-ray diffraction (XRD); density function theory (DFT); dielectric properties; organometallic polymers; structure-property relations