Ultrafast Snapshots: Understanding the photoinduced charge transfer in donor–(bridge)–acceptor systems

Photoinduced charge transfer (CT) is a fundamental photophysical process that prevails in nature but also plays a pivotal role in various technological fields. This thesis describes spectroscopic studies on photoinduced CT in donor-bridge-acceptor (DBA) systems and their derivatives. Throughout this work, we employ femtosecond transient...

Lowest electronic states of neutral and ionic LiN

We have investigated the potential energy curves (PECs) of the LiN heteronuclear diatomic molecule, including its ionic species LiN⁺ and LiN⁻, using explicitly correlated multi-reference configuration interaction (MRCI-F12) calculations in conjunction with the correlation consistent quintuple-𝜁 basis set. The effect of core...

Optical Switching of Hole Transfer in Double-Perovskite/Graphene Heterostructure

Synergically combining their respective ultrahigh charge mobility and strong light absorption, graphene (Gr)/semiconductor heterostructures are promising building blocks for efficient optoelectronics, particularly photodetectors. Charge transfer (CT) across the heterostructure interface crucially determines device efficiency and functionality...

Long-Range Charge Transport via Redox Ligands in Quantum Dot Assemblies

We present a strategy to actively engineer long-range charge transport in colloidal quantum dot assemblies by using ligand functionalities that introduce electronic states and provide a path for carrier transfer. This is a shift away from the use of inactive spacers to modulate charge transport through the lowering of the tunneling barrier...

Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects

Complex concentrated alloys (CCAs) are of growing interest due to their outstanding mechanical properties that exceed the property limits of conventional alloys. Whereas the superior properties are often attributed to severe lattice distortion, to date it is not clear what controls the lattice distortion and how it affects the mechanical...

A traffic light enzyme: acetate binding reversibly switches chlorite dismutase from a red- to a green-colored heme protein

Abstract: Chlorite dismutase is a unique heme enzyme that catalyzes the conversion of chlorite to chloride and molecular oxygen. The enzyme is highly specific for chlorite but has been known to bind several anionic and neutral ligands to the heme iron. In a pH study, the enzyme changed color from red to green in acetate buffer pH 5.0. The...

The Pr 3+ and Tb 3+ ground state locations in compounds obtained from thermoluminescence and intervalence charge transfer studies

The location of the lanthanide ground states with respect to the host valence band or to the vacuum level always follow characteristic zigzag patterns with the number of electrons q in the 4f orbital. The patterns that are used today evolved over the years by combining experimental data from different techniques, and they are in first...

Synthesis optimization and charge carrier transfer mechanism in LiLuSiO₄:Ce, Tm storage phosphor

LiLuSiO₄:Ce and LiLuSiO₄:Ce, Tm show very efficient charge carrier storage properties upon beta irradiation after samples have received treatment in vacuum. They outperform the commercial storage phosphor BaFBr(I):Eu²⁺ in many aspects. The influence of the synthesis conditions, Ce and Tm concentration,...

The Bi³⁺ 6s and 6p electron binding energies in relation to the chemical environment of inorganic compounds

This paper provides an overview and interpretation of the spectroscopic data of the Bi³⁺ activator ion in 117 different inorganic compounds. The energies of the metal-to-metal charge transfer and the interconfigurational transitions of Bi³⁺ were collected from the archival literature. Using these energies, in combination...

Mechanism and Dynamics of Charge Transfer in Donor-Bridge-Acceptor Systems

Photoinduced charge transfer in organic materials is a fundamental process in various biological and technological areas. Donor-bridge-acceptor (DBA) molecules are used as model systems in numerous theoretical and experimental work to systematically study and unravel the underlying mechanisms of charge transfer. Despite the respectable successes...

Charge Injection, Charge Trapping and Charge Transfer in Quantum-Dot Solids

This study reports on fundamental processes in Quantum-Dot Solids, after light absorption. Transient Absorption and Time-resolved Photoluminescence spectrocopy reveal the dynamics of charge transfer and charge trapping processes. Typically, both occur on a picosecond time scale and compete with each other. We find that the efficiency of these...

Locating Energy Levels of Lanthanide Ions in Inorganic Ionic Compounds

Many phosphors nowadays are lanthanide (Ln) activated semi-conductor and insulator materials due to their serviceable luminescent properties. Few years ago, an empirical model for semi-conductor and insulator materials with an Ln activator has been developed that not only explains the optical properties of phosphors but helps as well to find...

Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT6

We investigate the effect of structural fluctuations on charge transfer integrals, overlap integrals, and site energies in a system of two stacked molecular 2,3,6,7,10,11-hexakishexyloxytriphenylene (HAT6), which is a model system for conducting devices in organic photocell applications. A density functional based computational study is reported...

Potential model for tetrathiafulvalene based on inelastic neutron scattering and Raman spectra

Tetrathiafulvalene (TTF) is a key molecule in the family of charge-transfer salts of interest for their novel transport properties. The correspondence between transport property and electron-molecular vibration coupling requires that we understand the phonon density of states for these materials. Here we report the results of a low temperature...