Breaking the Trade-Off Between Mobility and On-Off Ratio in Oxide Transistors.

Amorphous oxide semiconductors (AOS) are pivotal for next-generation electronics due to their high electron mobility and excellent optical properties. However, InO, a key material in this family, encounters significant challenges in balancing high mobility and effective switching as its thickness is scaled down to nanometer dimensions. The high electron density in ultra-thin InO hinders its ability to turn off effectively, leading to a critical trade-off between mobility and the on-current (I)/off-current (I) ratio.

OpenMX Viewer: A web-based crystalline and molecular graphical user interface program.

The OpenMX Viewer (Open source package for Material eXplorer Viewer) is a web-based graphical user interface (GUI) program for visualization and analysis of crystalline and molecular structures and 3D grid data in the Gaussian cube format such as electron density and molecular orbitals. The web-based GUI program enables us to quickly visualize crystalline and molecular structures by dragging and dropping XYZ, CIF, or OpenMX input/output files, and analyze static/dynamic structural properties conveniently in a web browser. Several basic functionalities such as analysis of Mulliken charges, molecular dynamics, geometry optimization and band structure are included.

Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structure.

A way to represent the band structure that distinguishes between energy-momentum and energy-crystal momentum relationships is proposed upon the band-unfolding concept. This momentum-resolved band structure offers better understanding of the physical processes requiring the information of wave functions in momentum space and provides a direct connection to angle-resolved photoelectron spectroscopy (ARPES) spectra. Following this approach, we demonstrate that Dirac cones in graphene are intrinsically broken in momentum space and can be described by a conceptual unit cell smaller than the primitive unit cell.

Chemical mechanism of surface-enhanced Raman scattering spectrum of pyridine adsorbed on Ag cluster: ab initio molecular dynamics approach.

The surface-enhanced Raman scattering (SERS) spectrum of pyridine adsorbed on Ag20 cluster (pyridine-Ag20 ) at room temperature is calculated by performing ab initio molecular dynamics simulations in connection with a Fourier transform of the polarizability autocorrelation function to investigate the static chemical enhancement behind the SERS spectrum. The five enhanced vibrational modes of pyridine, namely, υ6a, υ1, υ12, υ9a, and υ8a, can be assigned and identified by using a new analytical scheme, namely, single-frequency-pass filter, which is based on a Fourier transform filtering technique. To understand the factors evoking the enhancement in the SERS spectrum, the dynamic properties of molecular structures and charges for both of the free pyridine and adsorbed pyridine are analyzed.

Ab initio molecular dynamics study of ethylene adsorption onto Si(001) surface: short-time Fourier transform analysis of structural coordinate autocorrelation function.

The reaction dynamics of ethylene adsorption onto the Si(001) surface have been studied by combining density functional theory-based molecular dynamics simulations with molecular adsorption sampling scheme for investigating all kinds of reaction pathways and corresponding populations. Based on the calculated results, three possible reaction pathways--the indirect adsorption, the direct adsorption, and the repelling reaction--have been found. First, the indirect adsorption, in which the ethylene (C2H(4(ads))) forms the π-bonded C2H(4(ads)) with the buckled-down Si atom to adsorb on the Si(001) surface and then turns into the di-σ-bonded C2H(4(ads)), is the major reaction pathway.