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Density Functional Theory Study for Adsorption of Oxygen and Water Molecules on 6H-SiC(0001) Surface
Chun-he Fu1, Hui-li Lu2, Shao-rui Sun*2
1.The 45th Research Institute of China Electronics Technology Group Corporation, Beijing 100176, China;2.Beijing Key Laboratory for Green Catalysis and Separation, College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, China
Abstract:
6H-SiC is an important semiconductor material. The 6H-SiC wafer is always exposed to a high-humidity environment and the effect from the absorbed water molecule and some relative adsorbates is not negligible. Here, the oxygen and water molecules absorbed on the 6H-SiC(0001) surface and the dissociation process were studied with density functional theory. 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 from transforming into SiO2.
Key words:  6H-SiC(0001) surface, H2O absorption, Dangling Si bond, Stability, Density functional theory
FundProject:
密度泛函理论方法研究6H-SiC(0001)表面对氧分子和水分子的吸附
付纯鹤1, 卢辉丽2, 孙少瑞*2
1.中国电子科技集团公司第四十五研究所,北京 100176;2.北京工业大学环境与能源工程学院,绿色催化与分离北京市重点实验室,北京 100124
摘要:
本文通过密度泛函方法计算6H-SiC(0001)表面对氧分子和水分子的吸附. 在6H-SiC(0001)表面上吸附的O2分子自发地解离成O*,并被吸收在C与Si原子之间的空位上. 吸附的H2O自发地分解成OH*和H*,它们都被吸附在Si原子的顶部,OH*进一步可逆地转化为O*和H*. H*可以使Si悬键饱和并改变O*的吸附类型,并进一步稳定6H-SiC(0001)表面并防止其转变为SiO2.
关键词:  6H-SiC(0001)表面,H2O吸附,Si悬键,稳定性,密度泛函理论
DOI:10.1063/1674-0068/cjcp1810239
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