Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitters. In order utilize these emitters, it is necessary have clear understanding their atomic structure and associated excitation processes that give rise this single photon emission. Here, we performed density-functional theory (DFT) constrained DFT calculations range hBN point defects in identify potential emission...

We present a density functional theory investigation of the interaction between water and cerium oxide surfaces, considering both stoichiometric reduced surfaces. study atomic structure energetics various configurations adsorption (for coverage 0.25 ML) account for effect temperature pressure environment, containing oxygen vapor, employing ab initio atomistic thermodynamics approach. Through our investigation, we obtain phase diagram water-ceria system, which enables us to discuss stability...

We present density functional theory investigations of the bulk properties cerium oxides (CeO2 and Ce2O3) three low index surfaces CeO2, namely, (100), (110), (111). For surfaces, we consider various terminations including surface defects. Using approach “ab initio atomistic thermodynamics,” find that most stable structure considered is stoichiometric (111) under “oxygen-rich” conditions, while for a more reducing environment, same surface, but with subsurface oxygen vacancies, found to be...

Work on the design of new TiO2 based photocatalysts is described. The key concept formation composite structures through modification anatase and rutile with molecular-sized nanoclusters metal oxides. Density functional theory (DFT) level simulations are compared experimental work synthesizing characterizing surface modified . DFT calculations used to show that oxides such as , SnO/SnO2 PbO/PbO2 ZnO CuO stable when adsorbed at surfaces, can lead a significant red shift in absorption edge...

Tailoring cathode materials with cations enables an improved hydration ability and proton migration, leading to a high fuel cell performance.

Tailoring the first-generation cathode La_0.5Sr_0.5FeO_3−δ with Pr-doping brings new life to for proton-conducting solid oxide fuel cells.

Surface-enhanced Raman spectroscopy (SERS) has been introduced to detect pesticides at low concentrations and in complex matrices help developing countries monitor keep their safe levels food the environment. SERS is a surface-sensitive technique that enhances signal of molecules absorbed on metal nanostructure surfaces provides vibrational information for sample identification quantitation. In this work, we report use silver nanostars (AgNs) as SERS-active elements four neonicotinoid...

Abstract Carbon nanotube‐silicon (CNT‐Si)‐based heterojunction solar cells (HJSCs) are a promising photovoltaic (PV) system. Herein, few‐layer black phosphorus (FL‐BP) sheets produced in N ‐methyl‐2‐pyrrolidone (NMP) using microwave‐assisted liquid‐phase exfoliation and introduced into the CNTs‐Si‐based HJSCs for first time. The NMP‐based FL‐BP remain stable after mixing with aqueous CNT dispersion device fabrication. Due to their unique 2D structure p‐type dominated conduction, FL‐BP/NMP...

This paper provides a comprehensive review of models and advancements in the discovery novel van der Waals (vdW) layered materials for thermoelectric applications. The theoretical complexi- ties involved in...

Abstract Co 3 O 4 nanocubes with exposed (001) planes were prepared and employed for use as first-generation Sr-doped LaMnO (LSM) cathodes in solid oxide fuel cells to improve the cell performance. Theoretical simulations suggest that plane has smallest oxygen adsorption dissociation energies compared other planes, thus favouring cathode reactions (SOFCs). Experimental studies consistently demonstrate a using an LSM made selective surfaces exhibits peak power density of 500 mW cm −2 at 600...

High-performance thermoelectric oxides could offer a great energy solution for integrated and embedded applications in sensing electronics industries. Oxides, however, often suffer from low Seebeck coefficient when compared with other classes of materials. In search high-performance oxides, we present comprehensive density functional investigation, based on GGA+U formalism, surveying the 3d 4d transition-metal-containing ferrites spinel structure. Consequently, predict MnFe2O4 RhFe2O4 have...

In this review we describe our work on new TiO2 based photocatalysts. The key concept in is to form composite structures by the modification of rutile and anatase with nanoclusters metal oxides density functional theory (DFT) level simulations are validated experimental synthesizing characterizing surface-modified TiO2. We use DFT show that different oxides, TiO2, SnO/SnO2, PbO/PbO2, NiO CuO can be adsorbed at surfaces induce red shifts absorption edge enable visible light which first...

Controlled functionalization of 2D black phosphorus (BP) nanosheets provides unique opportunities to tune their chemical, physical, and electronic properties. Herein, the preparation single‐atom nickel‐doped BP (Ni–BP) sheets using a simple solution‐based strategy is reported. Using Ni–BP as passivation layer on top perovskite film leads standard solar cells (PSCs) with improved performance. The n –i– p PSCs interlayer achieve maximum power conversion efficiencies over 22%, negligible...

We used density functional theory approach, with the inclusion of a semiempirical dispersion potential to take into account van der Waals interactions, investigate water adsorption and dissociation on cobalt sulfide Co9S8 Co3S4(100) surfaces. first determined nanocrystal shape selected representative surfaces analyze. then calculated energies, as well hydrogen oxygen we found that sulfur vacancies Co9S8(100) surface enhance catalytic activity toward by raising energy level unhybridized Co 3d...

Abstract Layered 2D crystals have unique properties and rich chemical electronic diversity, with over 6000 known and, in principle, millions of different stacked hybrid accessible. This diversity provides combinations that can profoundly affect the future energy conversion harvesting devices. Notably, this includes catalysts, photovoltaics, superconductors, solar‐fuel generators, piezoelectric devices will receive broad commercial uptake near future. However, layered are not limited to...

Diamond is an ideal material for a broad range of current and emerging applications in tribology, quantum photonics, high-power electronics, sensing. However, top-down processing very challenging due to its extreme chemical physical properties. Gas-mediated electron beam-induced etching (EBIE) has recently emerged as minimally invasive, facile means dry etch pattern diamond at the nanoscale using oxidizing precursor gases such O2 H2O. Here we explain roles oxygen hydrogen process show that...

We analyse the efficacy of machine learning (ML) interatomic potentials (IP) in modelling gold (Au) nanoparticles. have explored transferability these ML models to larger systems and established simulation times size thresholds necessary for accurate potentials. To achieve this, we compared energies geometries large Au nanoclusters using VASP LAMMPS gained better understanding number timesteps required generate ML-IPs that can reproduce structural properties. also investigated minimum atomic...