Arindam Chakraborty, Syracuse University; Physical Seminar

February 27, 2014 - 01:00 PM - 02:30 PM
Location: 

Lynch Lecture Hall; Chem. Dept.

 

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.

Department of Chemistry

231 S. 34 Street, Philadelphia, PA 19104-6323

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