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A Density Functional Theory Study for the Adsorption of Oxygen and Water Molecules on the 6H-SiC (0001) Surface
sunsr
作者单位E-mail
sunsr Beijing Key Laboratory for Green Catalysis and Separation, College of Environmental and Energy Engineering, Beijing University of Technology, Beijing, 100124, China sunsr@bjut.edu.cn 
摘要:
6H-SiC is an important semiconductor material, and to obtain a high-quality electronic device, it is important to ensure that 6H-SiC has a clean and undamaged surface. The 6H-SiC wafer is always exposed to a high-humidity environment, such as a cutting process that uses water as the cooling liquid, and the effect from the absorbed water molecule and some relative adsorbates is not negligible. According to the calculation results in the present work, on the 6H-SiC (0001) surface, absorbed O2 is spontaneously dissociated into O*, which is absorbed on a hollow site, and further transforms the 6H-SiC (0001) surface into SiO2. The absorbed H2O is spontaneously broken into OH* and H*, which are both absorbed on the top of the Si atom, and OH* is further reversibly transformed into O* and H*. The H* could saturate the dangling Si bond and change the absorption type of O*, which could stabilize the 6H-SiC (0001) surface and prevent it transforming into SiO2. Then, through the high-humidity ambient conditions, such as a cutting process with water cooling, the structural stability of the 6H-SiC (0001) surface could be improved.
关键词:  6H-SiC, (0001) surface, H2O absorption, dangling Si bond, stability, density function theory
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A Density Functional Theory Study for the Adsorption of Oxygen and Water Molecules on the 6H-SiC (0001) Surface
sunsr
Abstract:
6H-SiC is an important semiconductor material, and to obtain a high-quality electronic device, it is important to ensure that 6H-SiC has a clean and undamaged surface. The 6H-SiC wafer is always exposed to a high-humidity environment, such as a cutting process that uses water as the cooling liquid, and the effect from the absorbed water molecule and some relative adsorbates is not negligible. According to the calculation results in the present work, on the 6H-SiC (0001) surface, absorbed O2 is spontaneously dissociated into O*, which is absorbed on a hollow site, and further transforms the 6H-SiC (0001) surface into SiO2. The absorbed H2O is spontaneously broken into OH* and H*, which are both absorbed on the top of the Si atom, and OH* is further reversibly transformed into O* and H*. The H* could saturate the dangling Si bond and change the absorption type of O*, which could stabilize the 6H-SiC (0001) surface and prevent it transforming into SiO2. Then, through the high-humidity ambient conditions, such as a cutting process with water cooling, the structural stability of the 6H-SiC (0001) surface could be improved.
Key words:  6H-SiC, (0001) surface, H2O absorption, dangling Si bond, stability, density function theory