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The Effect of Hydrogen and Ammonia Molecule on β-Ga2O3 Surface: A First-principles Study
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|摘要:||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。|
In 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.
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