Multiscale modelling of 2D Inorganic-Organic Hybrid Materials for Nonlinear Optics
Abstract
We report state-of-the-art simulations on various low-dimensional hybrid materials for optical and energy applications. We analyzed nonlinear optical properties in organic-inorganic hybrid quasi-2D perovskites and could provide a design strategy for efficient IR photoactive organic materials to be used in such systems. Based on first principle calculations we revealed stability and proposed new structure of fluorinated phosphorene which prevents oxidation and subsequent degradation. Electronic and optical properties of low-dimensional PdSe2, AuI and CrI3 NTs studied in this project using high-level theory propose promising semiconducting and optical applications, while complex defects in single-layer PdSe2 can be a source of magnetism. For viable for spintronic applications, we developed CrI3 ferromagnetic nanotubes and studied their structural and electronic properties and unique triple VTe2/Graphene/VTe2 heterostructures were proposed to be perspective magnetic tunnel junctions. The achievements and progress on MXene materials and their synthesis, opto-electro-magnetic properties and corresponding applications were systematically explored. Owe could uncover the mechanism for the extremely efficient sensitization of Yb3+ luminescence in CsPbCl3 perovskite nanocrystals. We believe our results will have wide ramification in this rewarding field of 2D Inorganic-Organic Hybrid Materials.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 18, 2021
- Accession Number
- AD1137222
Entities
People
- Artem V. Kuklin
- Hans Ågren
Organizations
- Royal Institute of Technology