The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.

http://absimage.aps.org/image/MAR06/MWS_MAR06-2005-007233.pdf

First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method

Atomic layer deposition (ALD) is gaining attention as a thin film deposition method, uniquely suitable for depositing uniform and conformal films on complex three-dimensional topographies. The deposition of a film of a given material by ALD relies on the successive, separated, and self-terminating gas–solid reactions of typically two gaseous reactants. Hundreds of ALD chemistries have been found for depositing a variety of materials during the past decades, mostly for inorganic materials but lately also for organic and inorganic–organic hybrid compounds. One factor that often dictates the properties of ALD films in actual applications is the crystallinity of the grown film: Is the material amorphous or, if it is crystalline, which phase(s) is (are) present. In this thematic review, we first describe the basics of ALD, summarize the two-reactant ALD processes to grow inorganic materials developed to-date, updating the information of an earlier review on ALD [R. L. Puurunen, J. Appl. Phys. 97, 121301 (2005)], and give an overview of the status of processing ternary compounds by ALD. We then proceed to analyze the published experimental data for information on the crystallinity and phase of inorganic materials deposited by ALD from different reactants at different temperatures. The data are collected for films in their as-deposited state and tabulated for easy reference. Case studies are presented to illustrate the effect of different process parameters on crystallinity for representative materials: aluminium oxide, zirconium oxide, zinc oxide, titanium nitride, zinc zulfide, and ruthenium. Finally, we discuss the general trends in the development of film crystallinity as function of ALD process parameters. The authors hope that this review will help newcomers to ALD to familiarize themselves with the complex world of crystalline ALD films and, at the same time, serve for the expert as a handbook-type reference source on ALD processes and film crystallinity.

Crystallinity of inorganic films grown by atomic layer deposition: Overview and general trends

We report the first-principles electronic structure of BiVO4, a promising photocatalyst for hydrogen generation. BiVO4 is found to be a direct band gap semiconductor, despite having band extrema away from the Brillouin zone center. Coupling between Bi 6s and O 2p forces an upward dispersion of the valence band at the zone boundary; however, a direct gap is maintained via coupling between V 3d, O 2p, and Bi 6p, which lowers the conduction band minimum. These interactions result in symmetric hole and electron masses. Implications for the design of ambipolar metal oxides are discussed.

/pdf/band-edge-electronic-structure-of-bivo4-elucidating-the-role-30lpfg8s13.pdf

Band Edge Electronic Structure of BiVO4: Elucidating the Role of the Bi s and V d Orbitals

The move to implement metal oxide based gate dielectrics in a metal-oxide-semiconductor field effect transistor is considered one of the most dramatic advances in materials science since the invention of silicon based transistors. Metal oxides are superior to SiO 2 in terms of their higher dielectric constants that enable the required continuous down-scaling of the electrical thickness of the dielectric layer while providing a physically thicker layer to suppress the quantum mechanical tunneling through the dielectric layer. Over the last decade, hafnium based materials have emerged as the designated dielectrics for future generation of nano-electronics with a gate length less than 45 nm, though there exists no consensus on the exact composition of these materials, as evolving device architectures dictate different considerations when optimizing a gate dielectric material. In addition, the implementation of a non-silicon based gate dielectric means a paradigm shift from diffusion based thermal processes to atomic layer deposition processes. In this report, we review how HfO 2 emerges from all likely candidates to become the new gold standard in the microelectronics industry, its different phases, reported electrical properties, and materials processing techniques. Then we use specific examples to discuss the evolution in designing hafnium based materials, from binary to complex oxides and to non-oxide forms as gate dielectric, metal gates and diffusion barriers. To address the impact of these hafnium based materials, their interfaces with silicon as well as a variety of semiconductors are discussed. Finally, the integration issues are highlighted, including carrier scattering, interface state passivation, phonon engineering, and nano-scale patterning, which are essential to realize future generations of devices using hafnium-based high- k materials.

Development of hafnium based high-k materials—A review

Photocatalytic water splitting using sunlight is a promising technology capable of providing high energy yield without pollutant byproducts. Herein, we review various aspects of this technology including chemical reactions, physiochemical conditions and photocatalyst types such as metal oxides, sulfides, nitrides, nanocomposites, and doped materials followed by recent advances in computational modeling of photoactive materials. As the best-known catalyst for photocatalytic hydrogen and oxygen evolution, TiO2 is discussed in a separate section, along with its challenges such as the wide band gap, large overpotential for hydrogen evolution, and rapid recombination of produced electron-hole pairs. Various approaches are addressed to overcome these shortcomings, such as doping with different elements, heterojunction catalysts, noble metal deposition, and surface modification. Development of a photocatalytic corrosion resistant, visible light absorbing, defect-tuned material with small particle size is the key to complete the sunlight to hydrogen cycle efficiently. Computational studies have opened new avenues to understand and predict the electronic density of states and band structure of advanced materials and could pave the way for the rational design of efficient photocatalysts for water splitting. Future directions are focused on developing innovative junction architectures, novel synthesis methods and optimizing the existing active materials to enhance charge transfer, visible light absorption, reducing the gas evolution overpotential and maintaining chemical and physical stability.

https://www.mdpi.com/1420-3049/21/7/900/pdf

Photocatalytic Water Splitting—The Untamed Dream: A Review of Recent Advances

Forming-Free Memristors Based on Hafnium Oxide Processed in Electron Cyclotron Resonance Hydrogen Plasma

This work was devoted to studying the atomic structure and electron spectrum of a-SiOx : H films created on silicon and glass substrates by means of plasma-enhanced chemical vapor deposition (PECVD). Depending on the conditions of oxygen supply into the reactor, the stoichiometric parameter x of the films was varied from 0.57 to 2. The structure of the films and the specific features of their electron structure were characterized depending on the parameter x with a complex of structural and optical methods and ab initio quantum-chemical simulation for the model SiOx structure. The studied SiOx : H films were established to consist predominantly of silicon suboxides SiOy, SiO2 clusters, and amorphous silicon. Based on the spatial fluctuations of their chemical composition, the model of bandgap width and potential fluctuations was proposed for SiOx electrons and holes. The obtained data would provide the charge transport in a-SiOx : H films with more precise modeling important for the creation of nonvolatile random-access memory (RAM) elements and memristors on their basis.

Nanosized Potential Fluctuations in SiO x Synthesized by Plasma-Enhanced Chemical Vapor Deposition

Heat-resistant polyimides with electron-acceptor pendant groups of the thioxanthenone series for resistive storage devices with a low switching voltage

Silicon oxynitride films of various compositions were grown by the plasma-enhanced chemical deposition method using a setup with remote plasma and an inductive excitation from a gas mixture of 10% monosilane (diluted with argon) and nitrogen in the presence of residual oxygen in working gas mixtures. The high-frequency generator power (13.56 MHz) was varied in the range of 50–150 W. The samples composition was studied using x-ray photoelectron spectroscopy. A comparison of the experimental Si 2p photoelectron spectrum with the calculation showed that, at a low generator power (50 W), the short-range order in silicon oxynitride films is better described by the “random mixture” model. As the generator power is increased (100 W and higher), the excess silicon content in a silicon oxynitride film is decreased, and the short-range order is better described by the “random bonding” model. On metal–insulator–semiconductor-structures based on the silicon oxynitride films obtained, measurements of current–voltage characteristics were carried out, and the resistive switching of the obtained structures is studied in the present contribution. It is found that, in films in which the short-range order is described by the random bonding model, a stable switching in the bipolar regime is observed.

Memory properties and short-range order in silicon oxynitride-based memristors

The energy distribution of hole traps in Si/sub 3/N/sub 4/ was determined by thermally stimulated depolarisation spectroscopy. Taking into account the Poole-Frenkel effect, the maximum energy in the trap energy distribution is found to be 1.07 eV, and the full width of half maximum (FWHM) is 0.18 eV, which is dominated by the electrostatic potential fluctuations in Si/sub 3/N/sub 4/.

Thermally stimulated spectroscopy of hole traps in silicon nitride

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