TY - JOUR
T1 - Surface relaxation and oxygen adsorption behavior of different SiC polytypes
T2 - A first-principles study
AU - Wang, Junjie
AU - Zhang, Litong
AU - Zeng, Qingfeng
AU - Vignoles, Gérard L.
AU - Cheng, Laifei
PY - 2010
Y1 - 2010
N2 - The surface relaxations and oxygen adsorptions on C-and Si-terminated 3C-SiC(111) and 2H/4H/6H-SiC(0001) surfaces are systematically studied using density functional theory(DFT) calculations. First, the general surface relaxation trends of different SiC surfaces are explained using the electrostatic interaction and the calculation results of spin density distributions. In the second part of the present work, the relations between adsorption energies and stacking sequence are studied. We find that the adsorption energies of bridge, hollow-3 and T4 configurations on Si-terminated SiC surfaces increase with the increasing of the real number T(I), which is a translation of the polytypic sequence and quantifies the amount of 'h' character of the surface and of the deeper layers, while the energies of the on-top configurations on Si-terminated SiC surfaces and of all configurations on the C-terminated SiC surface seem to depend only on the stacking orientation of the topmost layer and not on the subsequent ones.
AB - The surface relaxations and oxygen adsorptions on C-and Si-terminated 3C-SiC(111) and 2H/4H/6H-SiC(0001) surfaces are systematically studied using density functional theory(DFT) calculations. First, the general surface relaxation trends of different SiC surfaces are explained using the electrostatic interaction and the calculation results of spin density distributions. In the second part of the present work, the relations between adsorption energies and stacking sequence are studied. We find that the adsorption energies of bridge, hollow-3 and T4 configurations on Si-terminated SiC surfaces increase with the increasing of the real number T(I), which is a translation of the polytypic sequence and quantifies the amount of 'h' character of the surface and of the deeper layers, while the energies of the on-top configurations on Si-terminated SiC surfaces and of all configurations on the C-terminated SiC surface seem to depend only on the stacking orientation of the topmost layer and not on the subsequent ones.
UR - http://www.scopus.com/inward/record.url?scp=77953107321&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/22/26/265003
DO - 10.1088/0953-8984/22/26/265003
M3 - 文献综述
C2 - 21386469
AN - SCOPUS:77953107321
SN - 0953-8984
VL - 22
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 26
M1 - 265003
ER -