摘要:本文利用第一性原理計算方法對Cu在Ta表面上的粘附性進行初步模擬，所有計算采用廣義梯度近似下的平面波贗勢方法。具體來說是基于總能量的概念來對晶格結構進行幾何優化，應用吸附能和形成能公式計算能量差值。通過比較結果發現，第二層Ta原子對應的堆棧位是最穩定的相，并在最優位置討論Cu原子覆蓋率、雜質對粘附性的影響。結果發現在Cu覆蓋率為1時，雜質對粘附性的影響很大。這為實驗研究提供可能的實現途徑和物理背景。

關鍵詞：銅互連；鉭粘附層；吸附；第一性原理

Abstract：In this paper copper adhesion on tantalum surface has been studied with first-principles calculation method, all calculations employing plane wave pseudopotential method with the generalized gradient approximation. Specifically, lattice structure is used for geometry optimization on the basis of the concept of the total energy, and the energy difference is calculated by the adhesion energy and the formation energy formula. By comparative analysis results reaches the conclusion that the second layer Ta atoms corresponding stack position is the most stable site. Then the effect of coverage on the adhesion energy is studied. Finally the influence of impurities on adhesion has also been studied as the copper coverage is one. This may provide possible ways and physical background for experimental study.

Key words：Cu interconnection; Tantalum adhesion layer; Adhesion; First-principles