Hyo-Shin Ahn

Effects of carbon residue in atomic layer deposited HfO2 films on their time-dependent dielectric breakdown reliability

The effect of the carbon residue on the reliability of HfO2 thin films was investigated. HfO2 films were deposited on Si wafers by atomic layer deposition at a wafer temperature of 250°C using Hf[N(CH3)2]4 and O3 oxidant with two different densities (160 and 390g∕m3). The films deposited at the higher O3 density contained a lower concentration of carbon impurities. The leakage current density was lower and the time-dependent dielectric breakdown was improved in the higher O3 density films. First principles calculations confirmed that trap sites were generated in the band gap of HfO2 when carbon was interstitially or substitutionally present.

Field emission of doped carbon nanotubes

We calculated field-emission currents from nitrogen- and boron-doped single-walled (5,5) carbon nanotubes by integrating time-dependent Schrodinger equations. Nitrogen doping increased the emission current owing to a shift in the energy level of a localized state to the Fermi level, and the creation of coupled states that have characteristics of both localized and extended states. On the other hand, boron doping had an opposite effect on the electronic structure by increasing the energy level of the localized state. The calculated emission currents of the boron-doped carbon nanotube fluctuated depending on the doping site and the external electric field.

Unusual stress behavior in W-incorporated hydrogenated amorphous carbon films

Unusual stress behavior was observed in W-incorporated hydrogenated amorphous carbon films prepared by a hybrid process composed of ion-beam deposition and magnetron sputtering. As the tungsten concentration increased from 0 to 2.8at.%, the residual compressive stress decreased by 50%, without significant deterioration in the mechanical properties. This was followed by a rapid increase and a gradual decrease in the residual stress with increasing W concentration. High-resolution transmission electron microscopy analysis and first-principle calculations show that the reduced directionality of the W–C bonds in the W-incorporated amorphous carbon matrix relaxes the stress caused by the distorted bonds.

Pairing of cation vacancies and gap-state creation in TiO2 and HfO2

Based on the first-principles calculations, the authors study defect-defect interactions between cation vacancies in rutile TiO2 and monoclinic HfO2. It is found that vacancies are greatly stabilized at small separations because of a large reconstruction of nearby oxygen atoms that have two broken bonds. As a result, O–O bonds resembling O2 or O3 molecules are formed near the divacancy site. The defect levels originated from antibonding states of O p orbitals are identified within the energy gap, which can affect leakage currents and the density of trapped charges of oxides substantially.

First-principles study on secondary electron emission of MgO surface

We theoretically investigate secondary-electron-emission properties of MgO when noble gases are incident on the surface. We consider both potential and kinetic emission mechanisms. For the potential emission through Auger neutralization, densities of states and vacuum level are obtained from the first-principles calculations. It is found that secondary-emission coefficients decrease in the following sequence of surface directions; (111)-OH>(100)>(110), a tendency that is in agreement with experimental observations. For a surface model including F center, the secondary-emission coefficient substantially increases for Kr and Xe. To investigate the kinetic emission mechanism by an energetic ion impinging on MgO surfaces, first-principles molecular dynamics simulations are performed. Dynamic up-shifts of antibonding states between ions and oxygen atoms are found to lead to the secondary-electron emission at kinetic energies as low as 30 eV. Various collision conditions are compared based on the temporal interval during which excited states stay within the conduction band.We theoretically investigate secondary-electron-emission properties of MgO when noble gases are incident on the surface. We consider both potential and kinetic emission mechanisms. For the potential emission through Auger neutralization, densities of states and vacuum level are obtained from the first-principles calculations. It is found that secondary-emission coefficients decrease in the following sequence of surface directions; (111)-OH>(100)>(110), a tendency that is in agreement with experimental observations. For a surface model including F center, the secondary-emission coefficient substantially increases for Kr and Xe. To investigate the kinetic emission mechanism by an energetic ion impinging on MgO surfaces, first-principles molecular dynamics simulations are performed. Dynamic up-shifts of antibonding states between ions and oxygen atoms are found to lead to the secondary-electron emission at kinetic energies as low as 30 eV. Various collision conditions are compared based on the temporal inter...

Ab initio study of the effect of nitrogen on carbon nanotube growth

The energetics and kinetics of carbon nanotube growth are studied using an ab initio method. Specifically, the role of the nitrogen atom is analysed in detail for various pathways to the growth of the nanotube edge. The energy barriers are estimated by identifying transition states and it is found that the growth rate of a zigzag-type edge is significantly enhanced. The underlying physical mechanism is explained based on the electronic structure of nitrogen atoms embedded in the carbon networks.

Molecular dynamics study on low-energy sputtering properties of MgO surfaces

In an effort to understand microscopic processes occurring between MgO protective layers and impinging plasma ions in a discharge cell of plasma-display panel, sputtering properties of MgO(100) surface by He, Ne, and Xe atoms are studied with molecular dynamics simulations. Interatomic potentials between constituent atoms are fitted to first-principles data sets for representative configurations. Various incident directions of ions are considered with kinetic energies under 100eV. It is found that sputtering yields for the Ne atom are largest among tested noble gases. The angle dependence of sputtering yields indicates that (111)-oriented MgO films are much more vulnerable to ion attacks than (100)-oriented layers. A surface model including the monolayer step is also studied and it is found that the yields increase substantially for grazing-angle incidence.