A ZnO single crystal has the (0001̄) polar surface terminated by O ions, whose lattice relaxation was investigated by coaxial impact-collision ion scattering spectroscopy (CAICISS) and DV-Xα calculations. From the CAICISS measurement, because these simulated peak positions were in good agreement with the observed position, the ionic arrangement of the surface is not changed from the normal position (Δd=0), and the surface relaxation does not occur in the (0001̄) surface. The structural relaxation at Zn-terminated (0001) and O-terminated (0001̄) surfaces was analyzed using the DV-Xα calculation. The bond overlap population of O-terminated (0001̄) surface took maximal value between Δd=0.02 and 0.04nm. However, the variation of the BOP from Δd=0 to 0.02nm was much smaller than that of Zn-terminated result from Δd=0 to 0.04nm. Therefore, it seems that the structural change of the O-terminated (0001̄) surface is very slight compared with that of Zn-terminated surface.
|ジャーナル||Solid State Phenomena|
|出版ステータス||Published - 2001|
|イベント||6th International Workshop on Beam Injection assesment of Microstructures in Semiconductors (BIAMS 2000) - Fukuoka, Japan|
継続期間: 2000 11月 12 → 2000 11月 16
ASJC Scopus subject areas