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標題: 利用第一原理計算探討氧化鋅磊晶薄膜擇優生長機制與特性
Ab Initio Study of Preferred Growth for Epitaxial ZnO Thin Film
作者: 蕭宇晉
Siao, Yu-Jin
關鍵字: ZnO;氧化鋅;First-principles;Surface energy;Epitaxial softening;第一原理計算;表面能;磊晶軟化
出版社: 精密工程學系所
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本研究係利用第一原理 (First-principles) 計算探討ZnO半導體薄膜材料之磊晶生長機制,發現Zn1-x(Be,Mg,Al)xO薄膜摻雜Al成分將有助於提高ZnO磊晶穩定性,且循<2-1-10>生長方向之薄膜比[0001]與[10-10]穩定。應用簡諧彈性理論分析各軸向應力對不同生長方向之ZnO薄膜的影響,得出[0001]方向成長則為磊晶硬化方向,並發現受應力作用下的ZnO薄膜,<11-2l>生長方向為一組僅次於<2 0>之磊晶軟化方向。我們進一步探討化學氣氛對ZnO薄膜表面能之影響,研究結果同樣顯示了ZnO (2-1-10)有著最低表面能,係為ZnO擇優生長方向,且O-terminated ZnO(0001)面為極性ZnO(0001)表面之擇優端面。而欲使ZnO磊晶結構在[0001]方向優先成長,僅在富含氧化學氣氛(O-rich)下,將有助於ZnO沿(0001)面成長。再者我們發現若 ZnO薄膜表面存在氫氣氛時,非極性ZnO表面受氫氣氛影響嚴重而趨於不穩定,此種趨勢將導致沿非極性方向成長之 ZnO薄膜較極性表面來的粗糙。

We study the growth mechanism of epitaxial ZnO thin film, based on first-principles density function calculations. A detailed analysis of the preferred (epitaxial) orientation of ZnO strained layer superlattices is examined. The epitaxial softening of (0001)-oriented Zn1-x(Be,Mg,Al)xO strained layer lattices are investigated, and the ZnO strained layers could be stabilized with adding the aluminum compositions, and <2-1-10>-oriented ZnO is more stable than (0001)- or (10-10)-oriented ZnO. Using the harmonic elasticity theory, we find the qharm([0001]) is the highest and the qharm([2-1-10]) is much softer than <0001> or <10-10>. In addition, the slightly softening of <11-2l> in Zn1-x(Be,Mg,Al)xO strained layer lattices is observed. Applying the surface formation energy method, we find (2-1-10) oriented surface is the dominated orientation in ZnO epitaxial process, but ZnO will changes its preferred orientation form the (2-1-10) to (0001) O-terminated ZnO under O-rich condition. Furthermore, our result also indicates that the preferred termination of the ZnO (0001) surface is O-terminated ZnO (0001) polar surface. A comparison of surface formation energy between bare ZnO surface and hydrogenated ZnO surface shows the non-polar ZnO surface is more sensitive than polar surface. The significant variation of surface energy has the dramatic effects on surface morphology and results a rough surface for non-polar ZnO surface.
其他識別: U0005-2706201116053600
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