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首页> 外文会议>International conference on advanced materials research >Germanium Adsorption on SrTiO3 (001)2×1 surface: A Density Functional Theory Study
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Germanium Adsorption on SrTiO3 (001)2×1 surface: A Density Functional Theory Study

机译：SrTiO3（001）2×1表面上锗的吸附：密度泛函理论研究

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摘要

Integrating germanium on Si is one of the major challenges of epitaxial growth and presents important applicative interest.Recently,SrTiO3 was adopted as a buffer layer to accommodate the mismatch between Ge and Si.Germanium can take its bulk lattice parameter as soon as the growth begins without threading defects on SrTiO3 surface.However,the details of Ge adsorption on SrTiO3 surface are not clear.In present work,the electronic structures of Ge deposited on the SrTiO3(001)2×1 Double Layer(DL)TiO2 surfaces were investigated by means of density functional theory calculations.Several stable adsorption sites are identified.It is found that the germanium adsorption shows site selectivity and causes noticeable surface distortion.The charge transfer from germanium atom to surface contributes to the formation of strong Ge-0 bondings and surface metallization.
机译：锗在Si上的集成是外延生长的主要挑战之一，具有重要的应用价值。最近，SrTiO3被用作缓冲层以适应Ge和Si之间的不匹配。锗在生长开始后就可以采用其体相晶格参数然而，关于SrTiO3表面Ge吸附的细节尚不清楚。在目前的工作中，研究了沉积在SrTiO3（001）2×1双层（DL）TiO2表面上的Ge的电子结构。密度泛函理论计算的方法，确定了几个稳定的吸附位点，发现锗吸附表现出位点选择性并引起明显的表面畸变，电荷从锗原子到表面的转移有助于形成牢固的Ge-0键和表面金属化。

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