<p></p><p>Global demand for high performance, low cost, and eco-friendly
electronics is ever increasing. Ion/charge transport ability and mechanical
adaptability constitute two critical performance metrics of battery and
semiconductor materials, which are fundamentally correlated with their
structural dynamics under various operating conditions. It is imperative to
reach the mechanistic understanding of the structure-property relationships of
electronic materials to develop principles of materials design. Nevertheless,
the intricate atomic structure and elusive phase behaviors in the operation of
devices challenge direct experimental observations. Herein, we employ a
spectrum of modeling methods, including quantum chemistry, ab-initio modeling,
and molecular dynamics simulation, to systematically study the phase dynamics
and physico-mechanical behaviors of multiple electronic materials, ranging from
transition-metal cathodes, polymer derived ceramics anodes, to organic
semiconductor crystals. The multiscale atomistic modeling enriches the
fundamental understanding of the electro-chemo-mechanical behaviors of battery
materials, which provides insight on designing state-of-the-art energy
materials with high capacity and high structural stability. By leveraging the
genetic-algorithm refined molecular modeling and phase transformation theory,
we unveil the molecular mechanisms of thermo-, super- and ferroelastic
transition in organic semiconductor crystals, thus promoting new avenues of
adaptive organic electronics by molecular design. Furthermore, the proposed
computational methodologies and theoretical frameworks throughout the thesis
can find use in exploring the phase dynamics in a variety of environmentally
responsive electronics.</p><p></p>
| Identifer | oai:union.ndltd.org:purdue.edu/oai:figshare.com:article/13070450 |
| Date | 16 December 2020 |
| Creators | Hong Sun (9500594) |
| Source Sets | Purdue University |
| Detected Language | English |
| Type | Text, Thesis |
| Rights | CC BY 4.0 |
| Relation | https://figshare.com/articles/thesis/Phase_Dynamics_and_Physico-Mechanical_Behaviors_of_Electronic_Materials_Atomistic_Modeling_and_Theoretical_Studies/13070450 |
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