硫对砷化镓表面悬挂键的饱和作用

The saturation of dangling bonds on GaAs surface by sulfur

利用集团模型探讨了硫对砷化镓（１１０）理想表面悬挂键的饱和作用，着重于定性讨论硫去除禁带内砷化镓表面态的可能性这有助于了解硫钝化砷化镓表面的机理计算采用电荷自治的ＥＨＴ（ＥｘｔｅｎｄｅｄＨｕｃｋｅｌＴｈｅｏｒｙ）方法．结果表明，硫确能与表面砷化镓原子形成较强的共价键，并把悬挂键形成的表面态移出禁带．其中硫与镓的相互作用更为强烈，

In the present work, the saturation of dangling bonds on GaAs (110) ideal surface by sulfur is discussed using cluster model and the charge self-consistent EHT (Extended Huckel Theory) method. The electronic structure of sulfur chemisorbed on GaAs (110)surface is studied. The role of sulfur adsorbates is discussed. This discussion may be helpful for understanding the mechanism of the passivation of GaAs surface by S.The result indicates that S can form convalent bonds with Ga and As atoms on the surface of GaAs material, and move the surface states out of the gap. And the interaction between S and Ga is found to be stronger than that between S and As.