This repositry consists of python file called size_effect.py which calculates Bandgap, Phonon Frequency and Dielectric constant

This project has worked on various methods to validate and create a tradeoff between theoretical formulation that was proposed to explain the electronic properties such as Electron Band Gap, Phonon Frequency and Dielectric constant and simulated properties. Various Bond energy models are developed to explain how electronic properties depends on size and shape of nano particles. The fraction of surface atoms and the dangling bonds on the surface of a Nanosolids affects the semiconductor properties at nanoscale. In this project, we validate the relaxation factor and shape factor of a nanosolids using a Molecular Dynamics software called OVITO for molecular visualization and ATOMSK for creation of spherical nanosolids. Apart from Silicon, in this project we had also considered other nanosolids of different sizes and shapes. We considered GaN, CdS, CdSe, TiO2 nanosolids in spherical, tetrahedral, regular hexahedral, octahedral shapes ranging from 2nm to 20nm. Python scripts are written to compute the Electronic Band Gap, Phonon Frequency and Dielectric Constant based on the formulation explained by Qi-Model.