Project Title

Quantum Mechanical Simulations of Complex Nanostructures for Photovoltaic Applications

PI

Zhigang Wu

Email

zhiwu@mines.edu

Department

Physics

Project summary

A quantitative understanding of the electronic excitations in nanostructures, especially complex nanostructures, is crucial for making new-generation photovoltaic (PV) cells based on nanotechnology, which have high efficiency and low cost. Yet current quantum mechanical simulation methods are either computationally too expensive or not accurate and reliable enough, hindering the rational design of the nanoscale PV cells. The PI seeks to develop new methodologies to overcome the challenges in this very difficult and long-lasting problem, and the primary objective of this project is to develop new approaches for electronic excitation calculations and to apply this new approach to investigate complex nanostructures for photovoltaic applications.

Commercial software

VASP

Open Source software

ABINIT, SIESTA, Quantum-Espresso, BerkeleyGW, CASINO, QWalk