Related papers: Using $G_0W_0$ Level Alignment to Identify Catecho…

We present results from 12 km/s resolution echelle spectroscopy of the bright $z=4.694$ QSO BR1202-0725. A preliminary analysis shows that high metallicity narrow line absorption clouds are present up to the redshift of the quasar. A damped…

Surface photovoltage (SPV) spectroscopy, which is a versatile method to analyze the energetic distribution of electronic defect states at surfaces and interfaces of wide-bandgap semiconductor (hetero-)structures, is applied to comparatively…

We report the detection of the H_2O molecule in absorption at a redshift z = 0.68466 in front of the gravitationally lensed quasar B0218+357. We detect the fundamental transition of ortho-water at 556.93 GHz (redshifted to 330.59 GHz). The…

The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…

We investigate the photocatalytic performance of nanocomposites prepared in a one-step process by liquid-phase exfoliation of graphite in the presence of TiO$_2$ nanoparticles (NPs) at atmospheric pressure and in water, without heating or…

Hybridisation is a powerful strategy towards the next generation of multifunctional materials for environmental and sustainable energy applications. Here, we report a new inorganic nanocarbon hybrid material prepared with atomically…

We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…

Graphene/TiO2 nanocrystals hybrid is successfully prepared by directly growing TiO2 nanocrystals on graphene oxide (GO) sheets. The direct growth of nanocrystals on GO sheets was achieved by a two-step method, in which TiO2 was coated on GO…

We propose an unexplored class of absorbing materials for high-efficiency solar cells: heterostructures of transition-metal oxides. In particular, LaVO_3 grown on SrTiO_3 has a direct band gap ~1.1 eV in the optimal range as well as an…

Li2GeO3, a ternary electrolyte compound of Li+-based battery, presents the unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital…

We have investigated how the recently-developed water-leaching method for atomically-flat SrTiO3 (STO) substrates affects the transport properties of LaAlO3 (LAO) and STO heterointerfaces. Using pulsed laser deposition at identical growth…

Adsorption of Fe on the rutile (110)-surface is investigated by means of {\it ab initio} density functional theory calculations. We discuss the deposition of single Fe atoms, an increasing Fe coverage, as well as the adsorption of small Fe…

The recent discovery of orientation-dependent superconductivity in KTaO3-based interfaces has attracted considerable interest, while the underlying origin remains an open question. Here we report a different approach to tune the interfacial…

Design of epitaxial interfaces is a pivotal way to engineer artificial structures where new electronic phases can emerge. Here we report a systematic emergence of interfacial superconducting state in epitaxial heterostructures of LaTiO3 and…

Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…

We have measured photoemission spectra of two kinds of TiO$_2$-capped VO$_2$ thin films, namely, that with rutile-type TiO$_2$ (r-TiO$_2$/VO$_2$) and that with amorphous TiO$_2$ (a-TiO$_2$/VO$_2$) capping layers. Below the Metal-insulator…

Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…

The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron…

We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3 using density functional calculations. The prime focus is to answer three questions: what is the most appropriate functional to use; how accurate…

The energy level alignment at organic/inorganic (o/i) semiconductor interfaces is crucial for any light-emitting or -harvesting functionality. Essential is the access to both occupied and unoccupied electronic states directly at the…