Large-scale ab initio nanostructure electronic structure calculations for energy applications

Abstract

Nanostructures have often been used to construct third-generation solar cells and for solid state lighting. To fully explore the potential for such energy applications, we need to understand the electronic and optical properties of the corresponding nanosystems. These include the quantum confinement effects, the electron hole separations, the exciton binding energy, and optical absorption spectrums. In the past ten years, we have developed a systematic approach to study such properties of thousand atom nanostructures based on ab initio calculations and large -cale comutations. In this paper, we present a few examples using such an approach to study the nanostructure properties related to energy applications.