Electronic structure investigations of inorganic quantum dot-sensitized solar cells, plasmonic solar cells, and perovskite solar cells
Title: Electronic structure investigations of inorganic quantum dot-sensitized solar cells, plasmonic solar cells, and perovskite solar cells
SNIC Project: SNIC 2020/13-51
Project Type: SNIC Small Compute
Principal Investigator: Xianshao Zou <xianshao.zou@chemphys.lu.se>
Affiliation: Lunds universitet
Duration: 2020-07-01 – 2021-07-01
Classification: 10302
Keywords:

Abstract

Solar energy conversion technologies have long been established, yet high cost and low efficiency limit their broad applications. Further advancement in solar energy utilization requires a fundamental understanding of principles that govern the interplay of the processes occurring concurrently in solar conversion systems. The light-induced electron process underlying the function of photo-active materials plays a central role in photovoltaics and photo-catalysis applications. The precise relationships between the crystalline structure and chemical composition of the photo-active materials and the specific mechanisms of the electron process remain topics of debate. The development in the spectroscopy technique such as time-resolved Photoluminescence (TRPL), time-resolved THz spectroscopy (TRTS), and transient optical and x-ray spectroscopy allow us to unravels the full details of the structural and electronic dynamics. The experimental technique developments have also motivated the development of the quantum mechanism method, in principle, all properties of materials and phenomena can be described by quantum mechanics. The aim of this project is to investigate the electronic structures from a theoretical perspective and provide a detailed understanding of light-induced electron processes in light-to-electricity conversion devices such as a molecule or inorganic quantum dot-sensitized solar cells, organic solar cells, perovskite solar cells, and photocatalytic water-splitting systems, etc. The quantum chemistry packages of Gaussian, QuantumESPRESSO, WIEN2k will be used and some of the free open-source software developed by our collaborators will also be installed and used.