Melting dynamics of hafnium clusters are investigated using a novel approach based on the idea of the chemical similarity index. Ground state configurations of small hafnium clusters are first derived using Basin-Hopping and Genetic Algorithm in the parallel tempering mode, employing the COMB potential in the energy calculator. These assumed ground state structures are verified by using the Low Lying Structures (LLS) method. The melting process is carried out either by using the direct heating method or prolonged simulated annealing. The melting point is identified by a caloric curve. However, it is found that the global similarity index is much more superior in locating premelting and total melting points of hafnium clusters.
We present a simulation study on negative bias temperature instability (NBTI) induced hole trapping in E' center defects, which leads to depassivation of interface trap precursor in different geometrical structures of high-k PMOSFET gate stacks using the two-stage NBTI model. The resulting degradation is characterized based on the time evolution of the interface and hole trap densities, as well as the resulting threshold voltage shift. By varying the physical thicknesses of the interface silicon dioxide (SiO2) and hafnium oxide (HfO2) layers, we investigate how the variation in thickness affects hole trapping/detrapping at different stress temperatures. The results suggest that the degradations are highly dependent on the physical gate stack parameters for a given stress voltage and temperature. The degradation is more pronounced by 5% when the thicknesses of HfO2 are increased but is reduced by 11% when the SiO2 interface layer thickness is increased during lower stress voltage. However, at higher stress voltage, greater degradation is observed for a thicker SiO2 interface layer. In addition, the existence of different stress temperatures at which the degradation behavior differs implies that the hole trapping/detrapping event is thermally activated.
Nitrogen-infused wet oxidation at different temperatures (400-1000 °C) was employed to transform tantalum-hafnia to hafnium-doped tantalum oxide films. High-temperature wet oxidation at 1000 °C marked an onset of crystallization occurring in the film, accompanied with the formation of an interfacial oxide due to a reaction between the inward-diffusing hydroxide ions, which were dissociated from the water molecules during wet oxidation. The existence of nitrogen has assisted in controlling the interfacial oxide formation. However, high-temperature oxidation caused a tendency for the nitrogen to desorb and form N-H complex after reacting with the hydroxide ions. Besides, the presence of N-H complex implied a decrease in the passivation at the oxide-Si interface by hydrogen. As a consequence, defect formation would happen at the interface and influence the metal-oxide-semiconductor characteristics of the samples. In comparison, tantalum-hafnia subjected to nitrogen-infused wet oxidation at 600 °C has obtained the highest dielectric constant, the largest band gap, and the lowest slow trap density.