The Effect of Hydrogen and Ammonia Molecule on β-Ga2O3 Surface: A First-principles Study

• Main Authors: Chien-Shun Chen, 陳建舜
• Other Authors: 劉柏良
• Format: Others
• Language: zh-TW
• Published: 2012
• Online Access: http://ndltd.ncl.edu.tw/handle/6gxvvy

碩士 === 國立中興大學 === 精密工程學系所 === 100 === 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.