学術雑誌論文

学術雑誌論文

text

Physical Review B - Condensed Matter and Materials Physics. 2009, 79(15), p. 153306

Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations

American Physical Society (APS)

英語

text

2009-04-27

https://doi.org/10.1103/PhysRevB.79.153306

Hideyuki Hara, Yoshitada Morikawa, Yasuhisa Sano, and Kazuto Yamauchi Phys. Rev. B 79, 153306 (2009).

We study the effect of adsorbates on the relative stability of hexagonal and cubic stacking sequences at the topmost SiC bilayers of 4H-SiC (0001) -1×1 surfaces using first-principles calculations. We investigate F-terminated, OH-terminated, H-terminated, and clean surfaces, and in all cases, the cubic structure is more stable than the hexagonal structure. The energy difference between the two structures, however, significantly depends on adsorbates and is largest on the clean surface while it is smallest on the H-terminated surface. Stabilization of the cubic structure at F-terminated and OH-terminated surfaces is in contradiction to a simple argument based on the electrostatic interaction and we attribute it to orbital hybridization between occupied states of adsorbates and unoccupied states of the substrate surface. The present results suggest a possible means of controlling step bunching and the SiC stacking sequence by surface adsorbates. © 2009 The American Physical Society.

Copyright 2009 by the American Physical Society

86982

Termination dependence of surface stacking at 4H-SiC (0001) -1×1: Density functional theory calculations

American Physical Society (APS)

英語

2009-04-27

Physical Review B - Condensed Matter and Materials Physics

79

15

153306

https://doi.org/10.1103/PhysRevB.79.153306

https://hdl.handle.net/11094/86982