Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/91770
標題: Ab-initio Study of the Ammonia Molecules on GaN(0001) and GaN(000-1) Surfaces
探討氨氣在氮化鎵(0001)及氮化鎵(000-1)表面之全始算研究
作者: Huan-Chen Wang
王煥晨
關鍵字: first-principles
GaN
NH3
surface energy
第一原理計算
氮化鎵
氨氣
表面能
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摘要: The effect of ammonia on the surface of wurtzite GaN was predicted from first-principles within density-functional theory by using surface energy calculation in this thesis. Investigating the scenario of the double NH3 molecules at two different polarities and terminated GaN showed that the lowest surface energy at 0.070 eV/A2 could be reached in the Ga-rich atmosphere because the double NH3 molecules was readily absorbed on the Top site of Ga-terminated GaN(0001). Considering the N-rich atmosphere, the lowest surface energy at 0.075 eV/A2 would be accompanied by the adsorption of double NH3 molecules onto the T4 site of N-terminated GaN(000-1), which was relatively stable at the polarity of GaN(000-1).
本論文係以第一原理(First-principles)密度泛函理論(Density functional theory, DFT)研究氨氣(Ammonia, NH3)對於烏采(Wurtzite)結構氮化鎵薄膜表面之影響,並使用表面能(Surface energy)計算方法來了解其表面穩定性。透過分析雙氨分子在兩種極性(Polar)方向與兩種終止端(Terminated)氮化鎵表面結果,我們可知雙氨分子在GaN(0001)極性方向中,Ga-terminated GaN(0001)為穩定表面,且雙氨分子容易吸附於Ga-terminated GaN(0001)表面之Top正常極性位置,而非錯位成長導致成長終止,並透過表面能計算可知在Ga-rich(∆μGa = 0 eV)氣氛條件時擁有最低表面能為0.070 eV/A2。而雙氨分子在GaN(000-1)極性方向中,N-terminated GaN(000-1)為較穩定表面,氨分子容易吸附於N-terminated GaN(000-1)表面之T4位置,並透過表面能計算可知在N-rich(∆μGa = −1.09 eV)氣氛條件時擁有最低表面能為0.075 eV/A2。
URI: http://hdl.handle.net/11455/91770
文章公開時間: 2017-12-16
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