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Surface energy of Si(110)‐ and 3C‐SiC(111)‐terminated surfaces
Author(s) -
Abavare Eric K. K.,
Iwata JunIchi,
Yaya Abu,
Oshiyama Atsushi
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201350335
Subject(s) - dangling bond , polar , surface (topology) , materials science , surface energy , density functional theory , molecular physics , silicon , convergence (economics) , chemical physics , dispersion (optics) , condensed matter physics , atomic physics , computational chemistry , chemistry , physics , composite material , optoelectronics , geometry , optics , quantum mechanics , mathematics , economics , economic growth
We perform total‐energy electronic‐structure calculations based on density functional theory in the framework of the local density approximation to discuss the surface energy convergence of non‐polar Si(110)‐ and polar 3C‐SiC(111)‐terminated surfaces. Whilst the non‐polar surface show monotonic convergence in surface energy, the polar surface is oscillatory. The relaxations of 3C‐SiC(111)‐ and α ‐6H(0001)‐terminated surfaces are very similar; however, the two structures are electronically different due to differences in the relative energetic positions of their dangling bonds. Comparing the energetic positions of the dangling bonds, the calculation revealed that the carbon dangling bond is about 1.32 eV lower in energy than that of silicon in the 3C‐terminated surface. Again, the presence of these dangling bond states makes both polar and non‐polar surfaces show metallic behaviour, as indicated in their respective dispersion curves.