The Performance Research of Different Concentrations of Methyl Adsorption on Si (110) Surface

Abstract

First-principles method was carried out to investigate the methyl chemical adsorbing on Si (110) surface. To clarify the different concentrations of methyl on Si (110) surface, the mono-methyl, double-methyl, treble-methyl, and quadruple-methyl on the Si surface adsorption models were comparably investigated. Adsorption energy and methyl C-H bond structure change, density of states and electron density difference were used to analyze the structure change of adsorption models. The adsorption energy shows that Si surface top site has significant sensitivity to methyl, and the adsorption energy increase with the increasing methyl concentrations. The electron density difference data show charge transfer is obvious and electron cloud center tend to Si atom with Si-C bond formed. The PDOS of methyl reveals electron peaks move to the low direction about (5.5036, 5.7868, 5.8572, 5.8788eV) with the increasing concentrations of methyl. The data above exhibit that quadruple-methyl adsorption structure is more stable one. The conclusion can provide the insight for gas detection and sensors.