Structural and electronic properties of the SiC (100) surfaces

Abstract

In this work, we present our preliminary ab initio results for the structural and electronic properties of both Si-and C-terminated SiC (100) surfaces in (2×1) and c(2×2) reconstruction patterns. Based on our results, we found that the Si-terminated surfaces are dominated by weak bonded Si-dimers, which are stabilized only at Si-rich conditions, leading to (3×2) or more complex reconstruction patterns, as verified experimentally. Also, our results show that the C-terminated surfaces is characterized by strong triply-bonded C-dimers, in a c(2×2) reconstruction pattern, which consists of C 2 pairs over Si bridge sites, in agreement with experimental results.

Boron phosphide as the buffer-layer for the epitaxial III-nitride growth: A theoretical study

“…For the B-terminated surfaces, the band structure shows a metallic character, similar to that observed for the C-terminated ones, while for the Pterminated one, its band structure is similar to that obtained for the Si-terminated surfaces, i.e., with a semiconducting character [11]. A complete description of our obtained results for the BP (1 0 0) surfaces will be published soon elsewhere.…”

“…Unfortunately, there is no published experimental data about the BP surfaces and so, our results can be considered as predictions. However, we can compare our results with those published for the SiC surfaces [11], once we have found some similarities between the obtained structural parameters of these surfaces.…”

“…1, for the BP (1 0 0) (2 Â 1) surfaces, compared with the SiC ones (from Ref. [11] Our results for N adsorption over the P-terminated surfaces are depicted in Fig. 4.…”

“…It is a III-V material with a strong covalent binding character, its zincblende structural phase is the most stable one, and it is a promising material for use in optoelectronic and microelectronic devices working under difficult conditions such as high temperatures or aggressive environments [8][9][10][11][12].…”

“…In order to avoid surface-surface interactions present in polar (1 0 0) surfaces, the back surface was passivated by hydrogen atoms. With this model, we have successfully described the (2 Â 1) reconstruction pattern of both SiC [11] and GaAs [12] (1 0 0) surfaces, as well as the N adsorption over the GaAs (1 0 0) surfaces [12]. For the slab lattice parameters, we have used our calculated equilibrium bulk lattice parameter for cubic BP, 4.48 Å , obtained with a cutoff energy of 60 H (120 Ry) for the plane waves and 10 special k-points, which are in good agreement with previous calculations, as well as with the experimental data [13][14][15][16][17].…”