Assembling γ-graphyne surrounding TiO2 nanotube arrays: An efficient p-n heterojunction for boosting photoelectrochemical water splitting

Photoelectrochemical water splitting is an excellent strategy for hydrogen generation, and it is pivotal to develop photoanodes with proficient sunlight harvesting, rapid charge separation, and enhanced electron injection efficiency. In...

Understanding the effects of the co-sensitizing ratio on the surface potential, electron injection efficiency, and Förster resonance energy transfer

Multiple absorbers that function in different absorption regions (near infra-red (NIR) and UV-Visible (UV-Vis)) have been widely used in solar cell applications to enhance the light-harvesting.

First-principles study of vacancy defects at interfaces between monolayer MoS2 and Au

Energetically favorable S(hollow)-vacancy has lower contact resistance and higher electron injection efficiency, resulting in better electronic performance in defective Au–MoS2 contact.

TD-DFT Investigations on Optoelectronic Properties of Fluorescein Dye Derivatives in Dye-Sensitized Solar Cells (DSSCs)

This research work was conducted to investigate the structural, molecular, electronic, and photophysical parameters of the fluorescein dye derivatives using the density functional theory (DFT) and time dependent-density functional theory (TD-DFT) computations. The organic donor-π-acceptor dye used for dye-sensitized solar cells, based on 2-(3-hydroxy-6-oxo-6H-xanthene-9-yl)benzoic acid (fluorescein) and its five derivatives, was investigated. The derivatives were formed by attaching different donor groups at para position. The excited state energies, electron absorption spectra, and oscillator strengths (f) were calculated using TD-DFT/B3LYP/6-311G basis set calculations on fully DFT-optimized geometries. The HOMO orbital, LUMO orbital, and energy gap values show that fluorescein attached with thiophene (FST) compound has a smaller energy gap compared to others and the fluorescein attached with an amine (FSA) have a larger energy gap than all compounds. The increasing order of the energy gap between HOMO and LUMO for the fluorescein and its derivatives is FST < FSE < FSM < FS < FSO < FSA. In terms of electron injection efficiency, it was found that the FST has higher electron injection efficiency compared with other derivatives. In addition, light-harvesting efficiencies (LHEs) were calculated and the results showed that the FST has the highest LHE value. It is therefore suggested that FST has better properties for application in DSSC according to the result obtained.

Modulating electron injection from an organic dye to a titania nanoparticle with a photochromic energy transfer acceptor

A diarylethene molecular switch has been used within an energy transfer scheme to affect the electron injection efficiency of an organic dye sensitiser attached to a titania nanoparticle.

The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles study

We present a density functional theory (DFT) study aimed at understanding the injection and recombination processes that occur at the interface between PbS Quantum Dots and different TiO2 surfaces.