Charge Transfer and Surface Reaction in Silicon Vapor Phase Epitaxial Growth

ABSTRACTSilicon vapor phase epitaxial growth with SiH2Cl2 is theoretically studied. The optimized geometries and total energigs of the species, generated from SiH2Cl2, are calculated by using ab initio molecular orbital method. As the intgraction between silicon surface and SiCl2 the charge transfer is considered. Based on the computational result that SiCl2 - has the lower total energy than SiCl2, a new adsorption mechanism, named, charge transfer adsorption, is p~oposed. By using this charge transfer adsorption followed by the surface reaction at the hollow bridge site, the epitaxial growths on the silicon (001), (111), and (110) surfaces are discussed.