Hydrogenated SiC(001)-(3 × 2) surface: Semiconducting and metallic structures

Xiangyang Peng; Peter Krueger; Johannes Pollmann

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Hydrogenated SiC(001)-(3 × 2) surface: Semiconducting and metallic structures

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We report ab initio investigations of adsorption processes of atomic hydrogen on the SiC(001)-(3 × 2) surface. In addition to the previously reported hydrogen-induced metallic surface structures, we find semiconducting H adsorption configurations, as well. Most strikingly, the latter turn out to be significantly lower in total energy than the metallic structures. To find out which final adsorption states can actually be reached in experiment, we scrutinize a number of conceivable reaction pathways of additional H atoms from vacuum to different final adsorption sites at the monohydride surface. It turns out that only one of several metallic configurations is most likely, while it appears that semiconducting configurations cannot be realized although they are lower in total energy. Most interestingly, it seems that H does not easily adsorb on the third layer of the monohydride substrate, as suggested previously by experiment and theory because it is captured by a Si atom on the second layer when approaching the third layer from vacuum. On the contrary, H adsorption in angular Si-H-Si bonds on the second layer is easily possible and can explain the experimentally observed hydrogen-induced metallization of the SiC(001)-(3 × 2) surface.

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《Physical review, B. Condensed matter and materials physics》 |2007年第12期|125303.1-125303.10|共1页
作者
Xiangyang Peng; Peter Krueger; Johannes Pollmann;
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作者单位

Institut fuer Festkorpertheorie, Universitaet Muenster, 48149 Muenster, Germany;

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正文语种英语
中图分类固体物理学;
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ab initio calculations of adsorbate structure and reactions; surface states; band structure; electron density of states; adsorbate structure (binding sites; geometry);

Hydrogenated SiC(001)-(3 × 2) surface: Semiconducting and metallic structures

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