Surface modification mechanism of SiC particles using KH5X0 (X=5,6,7,8,9) silane coupling agents: First principle study

Abstract Silicon carbide surface modification is still a challenging task. Its modification mechanism is also still unclear. This paper provides a study of the surface modification mechanism of KH5X0 (X = 5, 6, 7, 8, 9) on the silicon carbide (111) using density functional theory. The electronic structures and densities of states of KH5X0 (X = 5, 6, 7, 8, 9) on SiC surfaces indicates that the surface modification mechanism is attributed to the electronic effects of the functional groups of KH5X0 (X = 5, 6, 7, 8, 9). From the results the easier it is for a functional group to obtain electrons, the better the modifying performance of silane coupling agent will be. Furthermore, the interface energy results showed that silicon carbide (111) modification performance by KH580 silane and KH590 silane is better than KH550, KH560, and KH570. The present work provides theoretical guidance for the fabrication of SiC heat sink products.