Title: Investigation of electron-hole interaction in nanoparticles using explicitly correlated wavefunction based methods
Abstract: Electron-hole pairs or excitons are generated by electronic excitation from ground to excited electronic state. Exciton dissociation and generation of free charge carriers is central for light-harvesting applications of photoactive nanoparticles. This talk will focus on computational investigation of shape-based and heterojunction-based control of electron-hole binding and recombination in quantum dots, rods, and wires. Results from a multi-faceted investigation on CdSe, CdSe/ZnS and InGaN/GaN nanoparticles using a variety of metrics including exciton binding energy, electron-hole recombination probability, electron-hole separation distance, and electron-hole pair density will be presented. These quantities were computed by solving the electron-hole Schrodinger equation using the explicitly correlated configuration interaction (XCCI) method. The XCCI method is a variational method that uses a correlated electron-hole wavefunction that depends explicitly on the electron-hole interparticle distance. The talk will focus on the application of the XCCI method for investigating volume scaling laws for exciton binding energies, suppression of electron-hole recombination in giant quantum dots, effect of spatial asymmetry, and presence of core/shell heterojunctions in quantum dots and rods.