Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures

JL Cuevas, A Trejo, M Calvino, E Carvajal… - Applied surface …, 2012 - Elsevier
Applied surface science, 2012Elsevier
In this work the effect of OH on the electronic states of H-passivated 3CSiC nanostructures,
was studied by means of Density Functional Theory. We compare the electronic band
structure for a [111]-oriented nanowire with total H, OH passivation and a combination of
both. Also the electronic states of a porous silicon carbide case (PSiC) a C-rich pore surface
in which the dangling bonds on the surface are saturated with H and OH was studied. The
calculations show that the surface replacement of H with OH radicals is always energetically …
In this work the effect of OH on the electronic states of H-passivated 3CSiC nanostructures, was studied by means of Density Functional Theory. We compare the electronic band structure for a [111]-oriented nanowire with total H, OH passivation and a combination of both. Also the electronic states of a porous silicon carbide case (PSiC) a C-rich pore surface in which the dangling bonds on the surface are saturated with H and OH was studied. The calculations show that the surface replacement of H with OH radicals is always energetically favorable and more stable. In all cases the OH passivation produced a similar effect than the H passivation, with electronic band gap of lower energy value than the H-terminated phase. When the OH groups are attached to C atoms, the band gap feature is changed from direct to indirect. The results indicate the possibility of band gap engineering on SiC nanostructures through the surface passivation species.
Elsevier
以上显示的是最相近的搜索结果。 查看全部搜索结果