Computational Design Of Surfaces, Nanostructures and Optoelectronic Materials

TL;DR

This paper discusses computational methods like molecular dynamics and density functional theory to design and analyze surfaces, nanostructures, and optoelectronic materials, focusing on defect properties and surface modifications.

Contribution

It integrates empirical potential molecular dynamics and density functional theory to study defect effects and surface modifications in advanced materials.

Findings

Surface modification of polymers by energetic ions analyzed

Thermodynamics and mechanics of metal-ceramic interfaces studied

Substituents in optoelectronic materials screened using DFT

Abstract

Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures, interfaces, stacking faults) and volume defects (voids). Classical physics based molecular dynamics and quantum physics based density functional theory can be useful in designing materials with controlled defect properties. In this thesis, empirical potential based molecular dynamics was used to study the surface modification of polymers due to energetic polyatomic ion, thermodynamics and mechanics of metal-ceramic interfaces and nanostructures, while density functional theory was used to screen substituents in optoelectronic materials.