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dc.contributor.authorChen, Chien-Shunen_US
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dc.description.abstract本文利用第一原理(Fist-principle)計算研究氫氣及氨氣在β-Ga2O3(100)表面之影響。首先建立出兩種極性表面Ga-terminated β-Ga2O3(100)與O-terminated β-Ga2O3(100)的表面模型,並放置氨分子在Ga-terminated β-Ga2O3(100)與O-terminated β-Ga2O3(100)表面進行模擬計算,結果顯示氨分子會整個吸附在Ga-terminated β-Ga2O3(100),而在O-terminated β-Ga2O3(100)表面氧原子則與氨氣所解離出的氫原子產生鍵結,形成OH鍵與水分子結構,產生負表面能。我們進一步研究氫原子對Ga-terminated β-Ga2O3(100)以及O-terminated β-Ga2O3(100)表面的影響,結果顯示在H-rich與O-poor的條件下,氫原子會與Ga-terminated β-Ga2O3(100)表面鎵原子形成GaH結構,表面能接近零,而在H-rich與O-rich的條件下,氫原子會與O-terminated β-Ga2O3(100)表面氧原子形成水分子結構,而達到負表面能。綜上所述,氨分子解離出的氫原子後容易與O-terminated β-Ga2O3(100)表面產生反應,形成水分子結構。zh_TW
dc.description.abstractIn this paper, the first-principle density functional theory was used to study the behavior of ammonia and hydrogen as adsorbed on the surface of β-Ga2O3(100). We built the surface models for Ga-terminated and O-terminated β-Ga2O3(100) surfaces with NH3 and H2 adsorptions. Ammonia molecules would adsorb on the surface of Ga-terminated β-Ga2O3(100), but would react with H atoms from the NH3 dissociation to create OH and H2O species on the surface of O-terminated β-Ga2O3(100). For the H-rich and O-poor environment, H molecules would bond with Ga-terminated β-Ga2O3(100) to form GaH while the surface energy was nearly zero. On the contrary, H atoms would react with O- on the surface of O-terminated β-Ga2O3(100) to form H2O while the surface energy was negative. We conclude that the H species dissociated from NH3 preferentially react with O- and H2O structure is formed a result.en_US
dc.description.tableofcontents致謝 i 摘要 ii Abstract iii 目錄 iv 圖目錄 vi 第一章 緒論 1 1-1 前言 1 1-2 研究動機 1 1-3 論文架構 2 第二章 文獻回顧 3 2-1 β-Ga2O3材料特性與應用 3 2-3 氮分子於Ga2O3表面之文獻回顧 3 2-4 氫氣於Ga2O3表面之文獻回顧 5 第三章 理論計算方法 7 3-1 前言 7 3-2 Born-Oppenheimer近似 7 3-3 密度泛函理論 7 3-3.1 Hohenberg-Kohn 理論 8 3-3.2 Kohn-Sham 方程 9 3-3.3 局域密度近似法 11 3-4 廣義梯度近似法 11 3-5 膺勢 11 3-6 表面能計算方法 12 第四章 氨氣於β-Ga2O3表面之影響 15 4-1 前言 15 4-2 表面模型建立 15 4-3 表面能計算 16 4-4 結果討論 17 4-5 結論 18 第五章 氫氣在β-Ga2O3表面的影響 26 5-1 前言 26 5-2 表面模型建立 26 5-3 表面能計算方法 27 5-4 結果討論 28 5-5 結論 29 第六章 結論 36 第七章 參考文獻 37zh_TW
dc.subjectsurface energyen_US
dc.subjectchemical potentialen_US
dc.titleThe Effect of Hydrogen and Ammonia Molecule on β-Ga2O3 Surface: A First-principles Studyen_US
dc.typeThesis and Dissertationzh_TW
item.openairetypeThesis and Dissertation-
item.fulltextno fulltext-
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