相关论文: Using $G_0W_0$ Level Alignment to Identify Catecho…

Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate's…

Knowledge of the molecular frontier levels' alignment in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the…

Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform $G_0W_0$ calculations to determine the…

We calculate from first principles the O1s core-level shifts for a variety of atomistic models of the interface between TiO2 and the dye N3 found in dye-sensitized solar cells. A systematic comparison between our calculations and published…

The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…

Motivated by the recent successful synthesis of biphenylene structure [Science 372, (2021), 852], we have explored the sensing properties of this material towards the catechol biomolecule by performing the first-principles density…

Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied…

Electrodes in dye sensitised solar cells (DSSCs) are typically nanocrystalline anatase TiO2 with a majority (101) surface exposed. Generally the sensitising dye employs a carboxylic anchoring moiety through which it adheres to the TiO2…

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…

The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…

The adsorption of two different organic molecules cyanidin glucoside (C$_{21}$O$_{11}$H$_{20}$) and TA-St-CA on anatase (101) and (001) nanowires have been investigated using the standard and the range separated hybrid density functional…

Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…

Understanding mechanisms in DSSCs is fundamental for their improvement; this includes the nanocrystalline semiconducting layer behaviour. Different mesoporous TiO2 layers are fabricated and analyzed for possible use in DSSC solar cells. The…

An attractive class of materials for photo(electro)chemical reactions are hybrids based on semiconducting metal oxides and nanocarbons (e.g. carbon nanotubes (CNT), graphene), where the nanocarbon acts as a highly-stable conductive scaffold…

Structural and optoelectronic properties of {\alpha}, \{beta}, {\gamma} phases of calcium titanate are studied with the implementation of first-principles quantum-chemical calculations in the framework of DFT. When optimizing the geometry,…

In this work we study the optoelectronic properties of individual TiO2 fibres produced through coupled sol-gel and electrospinning, by depositing them onto pre-patterned Ti/Au electrodes on SiO2/Si substrates. Transport measurements in the…

Using an organometallic precursor, TiO$_2$ coatings were fabricated on surfaces of quartz, zircon and rutile sands. X ray Diffraction, X ray Fluorescence, UV Vis spectroscopy and surface area measurement were used to characterise support…

Photoreduction of CO$_2$ is an important alternative approach aimed to reduce the CO$_2$ atmospheric content which is responsible of the global warming. The development of an efficient photocatalyst can strongly improve the efficiency and…

Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…