Condensed Matter Physics Commons^™

Materials Design And Band Gap Engineering Of Complex Nanostructures Using A Semi-Empirical Approach : Low Dimensional Boron Nanostructures, H-Bn Sheet With Graphene Domains And Holey Graphene., Cherno Baba Kah

Electronic Theses and Dissertations

This dissertation will explore the potential of a semi-empirical Hamiltonian, developed by the research group at the University of Louisville, in predicting the existence of new families of low-dimensional boron nanostructures based on icosahedral α-B₁₂ clusters, and in tuning the band gaps of h-BN sheets with graphene domains and holey graphene. This semi-empirical Hamiltonian models electron-electron and electron-ion interactions using environment-dependent (ED) functions, and ion-ion interactions via usual pairwise terms. Additional features of our approach are that it uses a linear combination of atomic orbitals (LCAO) framework to describe the Hamiltonian and it calculates the charge distribution around a …