Nanotechnology devices with strong adhesion strength are required due to the miniaturization and reduction of the thickness of electronic devices. This paper describes a technique to select a silane coupling agent effective for obtaining the strong adhesion with copper by use of a density functional theory (DFT) in addition to an experimental peel test. We calculated the adhesion energy at the interface between three candidate silane coupling agents, aminoethyl-aminopropyltrimethoxysilane (AEAPS), mercaptopropyltrimethoxysilane (MPS), and aminopropyltrimethoxysilane (APS), and the copper in order to evaluate the adhesion strength at the interface. The adhesion energy obtained from DFT simulations increased in the order of AEAPS/copper > MPS/copper >APS/copper. The peel strength obtained from an experimental peel test increased in the same order as the adhesion energy obtained from the DFT simulation. Thus, AEAPS was selected as an effective coupling agent for obtaining the strong adhesion with copper. The selection method with the DFT simulation in addition to a peel test is considered to be effective for selecting the best material with the highest adhesion strength.
Nanotechnology devices with strong adhesion strength are required due to the miniaturization and reduction of the thickness of electronic equipment. In this paper, a technique for using a molecular dynamics simulation to analyze the adhesion of the interface between adhesive and polyimide, that is the resin/resin interface, has been proposed. It is difficult to make the resin/resin interface when we perform a simulation because the structure of resin is complicated and the resin doesn't have a regular configuration. We made it possible to performed adhesion analysis of resin/resin interface by establishing a method for modeling the interface. We calculated the adhesion energy at the interface between three candidate adhesives (polyamide-imide, phenoxy resin, polymethyl methacrylate) and polyimide in order to evaluate the adhesion strength at the interface. The adhesion energy obtained from the molecular dynamic simulation increased in the order of polyamide-imide/polyimide > phenoxy resin/polyimide > polymethyl methacrylate/polyimide. This order agrees with the experimental result. We also showed that the adhesive with high adhesion strength had more atomic pairs in which the distance between an adhesive carbon atom and a polyimide carbon atom was less than 5 Å and interacted with the polyimide more. Our simulation method is effective for selecting the best material with the highest adhesion strength.
We developed a method for optimizing strain to reduce gate leakage current in metaloxide-semiconductor (MOS) transistors by using first-principles calculations. This method was used to investigate the possibility of decreasing gate leakage current by controlling the strain on gate dielectric materials. We found that tensile strain increases the leakage current through both silicon oxide (SiO 2 ) and silicon oxynitride (SiON) gate dielectrics, whereas compressive strain hardly changes the leakage current through SiO 2 gate dielectrics and decreases the leakage current through SiON gate dielectrics. These changes reflect straininduced changes in the band gaps of these materials. Using finite element analysis to estimate the strain in MOS transistors, we showed the usability of SiON in terms of gate leakage currents and the importance of controlling the strain on the gate dielectric materials.
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