Theoretical study of elementary processes in silicon-germanium epitaxial growth on SI(100) and SI1-xGEx (100) surfaces

Abstract

Silicon-germanium heterostructures are promising materials used in electronic devices to replace the commonly used silicon in semiconductor industry. In this work, first principle density functional theory (DFT) calculations and statistical mechanism based simulations are applied to investigate important molecular processes involved in silicon and silicon-germanium epitaxial growth at atomic level.The subjects in this thesis include hydrogen desorption mechanisms from Si1-xGex(100) surfaces, energetics of the germanium and hydrogen on vicinal Si(100) surfaces and the reaction paths of silane, and germane adsorption on Si1-xGex(100) surfaces. This work provides detailed understanding of the thermodynamics and kinetics of silicon-germanium thin film epitaxial growth through GS-MBE or CVD.