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Photocatalytic materials are pivotal for the implementation of disruptive clean energy applications such as conversion of H$_{2}$O and CO$_{2}$ into fuels and chemicals driven by solar energy. However, efficient and cost-effective materials…
Water absorption and dissociation processes on pristine low-index TiO$_2$ interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To understand these, we construct three sets of machine…
Organic/inorganic hybrid systems offer great potential for novel solar cell design combining the tunability of organic chromophore absorption properties with high charge carrier mobilities of inorganic semiconductors. However, often such…
Surfaces and interfaces offer new possibilities for tailoring the many-body interactions that dominate the electrical and thermal properties of transition metal oxides. Here, we use the prototypical two-dimensional electron liquid (2DEL) at…
Regio-regular poly(3-hexylthiophene-2,5-diyl) (rr-P3HT), the work-horse of organic photovoltaics, has been recently exploited in bulk heterojunction (BHJ) configuration with phenyl-C61-butyric acid methyl ester (PCBM) for solution-processed…
The development of industrial growth raises global energy demand. Novel materials with promising unorthodox features satiate and demand for sustainable, non-toxic, and cost-effective energy. A first-principles investigation were carried out…
Heterostructures based on atomically thin semiconductors are considered a promising emerging technology for the realization of ultrathin and ultralight photovoltaic solar cells on flexible substrates. Much progress has been made in recent…
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 with a model…
A novel design has been proposed for a facile and rapid build-up of highly tailorable nanostructured multishells on metal oxide particles (graphene/TiOx@TiO2) under a dry inert atmosphere to maximize the visible-light photocatalytic…
The atomic-scale synthesis of artificial oxide heterostructures offers new opportunities to create novel states that do not occur in nature. The main challenge related to synthesizing these structures is obtaining atomically sharp…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
High-entropy oxides (HEOs), containing at least five principal cations, have recently emerged as promising photocatalysts for hydrogen production via water splitting. Despite their high potential, the impact of the cation mixtures on…
Thin film synthesis methods developed over the past decades have unlocked emergent interface properties ranging from conductivity to ferroelectricity. However, our attempts to exercise precise control over interfaces are constrained by a…
The adsorption of organic molecules coumarin and the donor-$\pi$-acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires have been investigated using screened Coulomb hybrid density functional theory calculations.…
Second harmonic (SH) radiation can only be generated in non-centrosymmetric bulk crystals under the electric-dipole approximation. Nonlinear thin films made from bulk crystals are technologically challenging because of complex and high…
This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$\pi$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
The surface states of the active TiO2 layer is crucial while fabricating an efficient solar cell. This work experimentally analyses the effect of exposing TiO2 based electron transport layer (ETL) to the ultraviolet-ozone (UV-O3) and…
The presence of small hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) surface has been observed to enhance photocatalytic activity, while excess loading of hematite is detrimental. We conduct a comprehensive density…
Converting CO$_2$ to useful compounds through the solar photocatalytic reduction has been one of the most promising strategies for artificial carbon recycling. The highly relevant photocatalytic substrate for CO$_2$ conversion has been the…