First-principle Investigations on Diffusion Mechanismof Indium in Silicon Substrate

초록

The injection of impurities for ultra shallow junction in nano-CMOS technology requires the new alternative material. Recently, Indium has been successfully used in fabrication. In this paper, we investigate the atomic-scale characterization of indium diffusion in silicon by ab-initio calculations. We performed VASP (Vienna Ab-initio Simulation Package) calculations for defect structures in below Table 1. As a result of these calculations, the second lowest-energy configuration of indium (IniTd) is different from that of boron (BiHx). Though boron has the same number of valence electron with indium, atomic radius of indium is bigger than that of boron. Therefore, it can be expected that diffusion path of indium may differ from the one of boron. We can guess the diffusion path of indium in silicon through our calculations, which can be the first step to search for saddle points around a energy minimum and reaction pathway between two stable states by transition state theory