: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

An object is to provide a semiconductor device of which a manufacturing process is not complicated and by which cost can be suppressed, by forming a thin film transistor using an oxide semiconductor film typified by zinc oxide, and a manufacturing method thereof. For the semiconductor device, a gate electrode is formed over a substrate; a gate insulating film is formed covering the gate electrode; an oxide semiconductor film is formed over the gate insulating film; and a first conductive film and a second conductive film are formed over the oxide semiconductor film. The oxide semiconductor film has at least a crystallized region in a channel region.

Semiconductor device, and manufacturing method thereof

The transition metal oxides ZrO2 and HfO2 as well as their solid solution are widely researched and, like most binary oxides, are expected to exhibit centrosymmetric crystal structure and therewith linear dielectric characteristics. For this reason, those oxides, even though successfully introduced into microelectronics, were never considered to be more than simple dielectrics possessing limited functionality. Here we report the discovery of a field-driven ferroelectric phase transition in pure, sub 10 nm ZrO2 thin films and a composition- and temperature-dependent transition to a stable ferroelectric phase in the HfO2–ZrO2 mixed oxide. These unusual findings are attributed to a size-driven tetragonal to orthorhombic phase transition that in thin films, similar to the anticipated tetragonal to monoclinic transition, is lowered to room temperature. A structural investigation revealed the orthorhombic phase to be of space group Pbc21, whose noncentrosymmetric nature is deemed responsible for the spontaneous...

Ferroelectricity in Simple Binary ZrO2 and HfO2

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

This review article attempts to provide a comprehensive review of the recent progress in the so-called resistive random access memories (RRAMs) First, a brief introduction is presented to describe the construction and development of RRAMs, their potential for broad applications in the fields of nonvolatile memory, unconventional computing and logic devices, and the focus of research concerning RRAMs over the past decade Second, both inorganic and organic materials used in RRAMs are summarized, and their respective advantages and shortcomings are discussed Third, the important switching mechanisms are discussed in depth and are classified into ion migration, charge trapping/de-trapping, thermochemical reaction, exclusive mechanisms in inorganics, and exclusive mechanisms in organics Fourth, attention is given to the application of RRAMs for data storage, including their current performance, methods for performance enhancement, sneak-path issue and possible solutions, and demonstrations of 2-D and 3-D crossbar arrays Fifth, prospective applications of RRAMs in unconventional computing, as well as logic devices and multi-functionalization of RRAMs, are comprehensively summarized and thoroughly discussed The present review article ends with a short discussion concerning the challenges and future prospects of the RRAMs

Recent progress in resistive random access memories: Materials, switching mechanisms, and performance

Verfahren zur Herstellung von Germaniden und damit hergestellte Bauelemente

Nickel monosilicide (NiSi) is a key material in microelectronics and its thermomechanical properties play an important role in determining the stress/strain field generated in a transistor structure. The Coefficient of Thermal Expansion (CTE) is of particular importance in the determination of such a field. As NiSi is used in microelectronics in its polycrystalline form, it becomes of particular interest to study the thermomechanical behaviour of the NiSi aggregate, considered as a unique macroscopic body. The grain orientation of a 120 nm polycrystalline NiSi film grown on single crystal silicon has been studied by means of electron diffraction, and the evaluation of the CTE tensor of the film in the wafer reference frame has been performed by weighted averaging the single grain contributions. The results clearly show the importance of orientation distribution in determining the value of the equivalent coefficient of thermal expansion of the aggregate.

Karl Opsomer

Papers

Verfahren zur Herstellung von Germaniden und damit hergestellte Bauelemente

Thermomechanical Properties of Nickel Silicide: Dependence on the Microstructure