DFT Study of the Electronic Structure of Cubic-SiC Nanopores with a C-Terminated Surface. (1st June 2014)

• Record Type: Journal Article
• Authors: Calvino, M.; Trejo, A.; Iturrios, M. I.; Crisóstomo, M. C.; Carvajal, Eliel; Cruz-Irisson, M.
• Other Names: Yeon Sun-Hwa Academic Editor.
• Is Part Of: Journal of nanomaterials. Volume 2014(2014)
• Publication Date: 2014-06-01
• Subjects: Nanostructured materials -- Periodicals; Nanotechnology -- Periodicals; Nanomatériaux; Nanostructured materials; Nanotechnology; Nanostructures; Nanotechnology; Periodicals; Fulltext; Internet Resources; Periodicals; 620.115
• DOI: 10.1155/2014/471351
• Languages: English
• ISSNs: 1687-4110

Abstract

Abstract : A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using density functional theory (DFT) and the supercell technique. The pores were modeled by removing atoms in the [001] direction to produce a surface chemistry composed of only carbon atoms (C-phase). Changes in the electronic states of the porous structures were studied by using different passivation schemes: one with hydrogen (H) atoms and the others gradually replacing pairs of H atoms with oxygen (O) atoms, fluorine (F) atoms, and hydroxide (OH) radicals. The results indicate that the band gap behavior of the C-phase pSiC depends on the number of passivation agents (other than H) per supercell. The band gap decreased with an increasing number of F, O, or OH radical groups. Furthermore, the influence of the passivation of the pSiC on its surface relaxation and the differences in such parameters as bond lengths, bond angles, and cell volume are compared between all surfaces. The results indicate the possibility of nanostructure band gap engineering based on SiC via surface passivation agents.