ANAN'YiNA O. Quantum-chemical simulation of interaction processes of hydrogen, silane, phosphorus and boron atoms and ions with ordered and disordered Si(100) and Ge(100) surfaces

Thesis deals with the study of geometric, energy and electronic characteristics of clean ordered Si(100) and Ge(100) surfaces, surfaces with vacancy defects and defects as adsorbed or implanted atoms and ions (Н, Р, Р-, Р+, В, В+). By means of MNDO semi-empirical method simulation of adsorption, desorption, surface migration, diffusion of adsorbed particles into semiconductor subsurface layers was carried out. The influence of hydrogen surface coverage on desorption mechanism from mono- and dihydride surfaces and the influence of vacancy defects on adsorption properties is studied in the work. Energy characteristics of interaction of silane with Si(100) and Н/Si(100) surfaces are calculated, mechanisms of initial stages of silicon films growth are established. Chemisorption states of phosphorus and boron atoms and ions adsorbed on Si(100) and Ge(100) surfaces have been calculated. Difference in geometric and electronic properties of these states has been demonstrated.