4 research outputs found
Mining Materials Design Rules from Data: The Example of Polymer Dielectrics
Mining
of currently available and evolving materials databases
to discover structure–chemistry–property relationships
is critical to developing an accelerated materials design framework.
The design of new and advanced polymeric dielectrics for capacitive
energy storage has been hampered by the lack of sufficient data encompassing
wide enough chemical spaces. Here, data mining and analysis techniques
are applied on a recently presented computational data set of around
1100 organic polymers, organometallic polymers, and related molecular
crystals, in order to obtain qualitative understanding of the origins
of dielectric and electronic properties. By probing the relationships
between crucial chemical and structural features of materials and
their dielectric constant and band gap, design rules are devised for
optimizing either property. Learning from this data set provides guidance
to experiments and to future computations, as well as a way of expanding
the pool of promising polymer candidates for dielectric applications
Mining Materials Design Rules from Data: The Example of Polymer Dielectrics
Mining
of currently available and evolving materials databases
to discover structure–chemistry–property relationships
is critical to developing an accelerated materials design framework.
The design of new and advanced polymeric dielectrics for capacitive
energy storage has been hampered by the lack of sufficient data encompassing
wide enough chemical spaces. Here, data mining and analysis techniques
are applied on a recently presented computational data set of around
1100 organic polymers, organometallic polymers, and related molecular
crystals, in order to obtain qualitative understanding of the origins
of dielectric and electronic properties. By probing the relationships
between crucial chemical and structural features of materials and
their dielectric constant and band gap, design rules are devised for
optimizing either property. Learning from this data set provides guidance
to experiments and to future computations, as well as a way of expanding
the pool of promising polymer candidates for dielectric applications
A polymer dataset for accelerated property prediction and design
This tarball includes 1073 CIF files, each of them provides the optimized structure and the accompanied properties calculated with first-principles computations. The README.txt file provides details on the inputs of the runs used to calculate the properties reportes
Rational Design of Organotin Polyesters
Large dielectric constant and band
gap are essential for insulating materials used in applications such
as capacitors, transistors and photovoltaics. Of the most common polymers
utilized for these applications, polyvinyldiene fluoride (PVDF) offers
a good balance between dielectric constant, >10, and band gap,
6 eV, but suffers from being a ferroelectric material. Herein, we
investigate a series of aliphatic organotin polymers, pÂ[DMTÂ(CH<sub>2</sub>)<i><sub>n</sub></i>], to increase the dipolar and
ionic part of the dielectric constant while maintaining a large band
gap. We model these polymers by performing first-principles calculations
based on density functional theory (DFT), to predict their structures,
electronic and total dielectric constants and energy band gaps. The
modeling and experimental values show strong correlation, in which
the polymers exhibit both high dielectric constant, ≥5.3, and
large band gap, ≥4.7 eV with one polymer displaying a dielectric
constant of 6.6 and band gap of 6.7 eV. From our work, we can identify
the ideal amount of tin loading within a polymer chain to optimize
the material for specific applications. We also suggest that the recently
developed modeling methods based on DFT are efficient in studying
and designing new generations of polymeric dielectric materials