相关论文: Using $G_0W_0$ Level Alignment to Identify Catecho…
Hybrid photonic platforms are essential for integrating light sources with scalable on-chip optical circuits. Here, we demonstrate that tantalum pentoxide (Ta2O5) on insulator is a promising photonic material for such applications,…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
In order to develop a better understanding of electrochemical $\mathrm{O_2}$ reduction in non-aqueous solvents, we apply two-photon photoelectron spectroscopy to probe the dynamics of $\mathrm{O_2}$ reduction at a DMSO/Cu(111) model battery…
Optimising the photoelectrochemical performance of hematite photoanodes for solar water splitting requires better understanding of the relationships between dopant distribution, structural defects and photoelectrochemical properties. Here,…
Silicon thin films for coverages ($\theta$) between 0.3 and 3 monolayers have been grown on rutile \ce{TiO2}(110)-(1x1) at room temperature and studied by x-ray and ultra-violet photoelectron spectroscopies, Auger electron spectroscopy, and…
Using a microscopic model of lattice vibrations in the STO(001) substrate, an additional 50 mev longitudinal optical (LO) interface mode is identified. The soft mode propagating mainly in the first TiO2 layer ("O chains") has stronger…
We investigate the quasiparticle band structure of anatase TiO2, a wide gap semiconductor widely employed in photovoltaics and photocatalysis. We obtain GW quasiparticle energies starting from density-functional theory (DFT) calculations…
Recently, van der Waals heterostructure has attracted interest both theoretically and experimentally for their potential applications in photoelectronic devices, photovoltaic devices, plasmonic devices and photocatalysis. Inspired by this,…
A two-dimensional electron gas (2DEG) forms at the interface of complex oxides like $SrTiO_{3}$ (STO) and $LaTiO_{3}$ (LTO), despite each material having a low native conductivity, as a band and a Mott insulator, respectively. The interface…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
The absorption performance in the BiFeO$_3$/TiO$_2$ bilayer film prepared by simple sol-gel method has been significantly improved in the ultraviolet and visible-light region, comparing with BiFeO$_3$ and TiO$_2$ films. Terahertz-radiation…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
We have developed and tested several prototypes of GEM-like detectors with electrodes coated with resistive layers: CuO or CrO. These detectors can operate stably at gains close to 10E5 and they are very robust. We discovered that the…
Wide-gap Cu(In,Ga)S2 solar cells with In2O3:Sn (ITO) as transparent back contact are evaluated for the application as top cells in tandem devices. The effect of Na on the solar cell performance is investigated by supplying additional Na by…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
The O-O coupling process is considered on terminal monocoordinated oxo centers in the gamma FeOOH hydroxide modeled by iron tetramer cubane cluster with the Fe4O4 core. The density functional theory predicts that reactive…
The interaction of the dye molecule N3 (cis-bis(isothiocyanato)bis(2,2-bipyridyl-4,4'-dicarboxylato)-ruthenium(II)) with the ultra-thin oxide layer on a AlNi(110) substrate, has been studied using synchrotron radiation based photoelectron…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…