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The Effect of Hydrogen and Ammonia Molecule on β-Ga2O3 Surface: A First-principles Study
|關鍵字:||第一原理;First-Principles;氧化鎵;表面能;化學勢;β-Ga2O3;surface energy;chemical potential||出版社:||精密工程學系所||引用:|| H. P. Maruska and J. J. Tietjen, “The Preparation And Properties Of Vapor-deposited Single-crystalline GaN,” Applied Physics Letters, Vol. 15, pp. 327, 1969.  W. S. Wong, T. Sands, N. W. Cheung, M. Kneissl, D. P. Mei, L. T. Romano, and N. M. Johnson, “Fabrication of thin-film InGaN light-emitting diode membranes by laser lift-off,” Applied Physics Letters, Vol. 75, pp. 1360, 1999.  Y. S. Wu, J. H. Cheng, W. C. Peng, and H. Ouyang, “Effects of laser sources on the reverse-bias leakages of laser lift-off GaN-based light emitting diodes,” Applied Physics Letters, Vol. 90, pp. 251110, 2007.  J. Park, K. M. Song, S. R. Jeon, J. H. Baek, and S. W. Ryu, “Doping selective lateral electrochemical etching of GaN for chemical lift-off,” Applied Physics Letters, Vol. 94, pp. 221907, 2009.  J. S. Ha, S. W. Lee, H. J. Lee, H. J. Lee, S. H. Lee, H. Goto, T. Kato, K. Fujii, M. W. Cho, and T. 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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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