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...

First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS₂ Case

The phenomenon of polytypism, namely unconventional crystal phases displaying a mixture of stacking sequences, represents a powerful handle to design and engineer novel physical properties in two-dimensional (2D) materials. In this work, we characterize from first-principles the optoelectronic properties associated with the 2H/3R polytypism...

Experimental and density functional theory studies of laminar double-oxidized graphene oxide nanofiltration membranes

The type and loading level of oxygen-containing functional groups on graphene oxide (GO) nanosheets significantly affect the size and alignment of nanochannels formed between the GO nanosheets and the separation performance of laminar GO membranes. Here, we demonstrate how double-oxidation of GO leads to the higher surface charge of GO...

Metal sulfides for gas sensing applications: devices and mechanisms

Nanostructured materials have attracted more and more attention in the applications of gas sensing due to their high specific surface area, numerous surface-active sites, as well as the effect of crystal facets with high surface reactivity. These kinds of gas sensors are mainly used for detecting air quality, environment situation, and breath...

Combined Al and C alloying enables mechanism-oriented design of multi-principal element alloys: Ab initio calculations and experiments

Density functional theory (DFT) calculations were performed on Al_xC_yCoFeMnNi multi-principal element alloys (MPEAs) to understand the influence of Al and C on the stacking-fault energy (SFE). C addition to CoFeMnNi resulted in increased SFE, while it decreased in Al-alloyed CoFeMnNi. For experimental verification, Al<sub...

Self-healing behaviour originated by dynamic covalent bonds in diarylbibenzofuranone: A density functional study

Abstract only.