Toward the Computational Design of Iron-Based Chromophores
Abstract
This proposal focuses on computational studies of Fe(II)-polypyridine compounds as sensitizers in dye-sensitized solar cells (DSSCs). Starting from the prototype Fe(II)-polypyridine complexes ([Fe(bpy)3]2+, [Fe(tpy)2]2+, and [Fe(bpy)2(CN)2]0), we aim to explore how various modifications to the bipyridine and terpyridine ligands, as well as their replacement by ligands of varying ligand field strength, impact the ground and excited state properties of these compounds relevant to the light-harvesting. Our aim is to identify the modifications that will result in the most favorable visible light absorption profiles and the most efficient interfacial electron transfer between the dye and the semiconductor in the DSSCs. In addition to computational investigation of Fe(II) chromophores, this proposal also seeks to develop computational approaches to reliable modeling of spin-state energetics in first-row transition metal complexes and interfacial electron transfer in dye-semiconductor assemblies. There are 3 specific aims of this proposal: (1) increase the lifetime of metal-to-ligand charge transfer (MLCT) states of the Fe(II)-polypyridine complexes, (2) optimize absorption properties of Fe(II)-polypyridine compounds, and (3) speed-up the rate of the interfacial electron transfer (IET) between the excited chromophore and semiconductor.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 31, 2018
- Accession Number
- AD1068025
Entities
People
- Elena Jakubikova
Organizations
- North Carolina State University