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- W2755052495 abstract "We have studied the morphology of MoS2 on α-Al2O3(0001) using first-principles calculations. We found that the binding energy between MoS2 and the OH-terminated α-Al2O3(0001) surface is weaker than that for the Al-terminated surface. The band gap reduction of MoS2 is also smaller on the OH-terminated surface than on the Al-terminated surface. The strong chemical interaction between MoS2 and α-Al2O3(0001) seems to result in the larger binding energy and the larger band gap reduction on the Al-terminated surface. Despite the different binding characteristics between the OH- and Al-terminated surfaces, the total energy difference between the two orientations of the MoS2 monolayer related by a 60° rotation is quite small for both surfaces, indicating that the two orientations of MoS2 exist with almost the same amount on the α-Al2O3(0001) regardless of the termination. This result suggests that it is essentially difficult to obtain large-scale MoS2 with a single domain on the α-Al2O3(0001) by chemical vapor deposition." @default.
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- W2755052495 date "2017-09-11" @default.
- W2755052495 modified "2023-09-22" @default.
- W2755052495 title "Stability of two orientations of MoS2 on α-Al2O3(0001)" @default.
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- W2755052495 doi "https://doi.org/10.7567/jjap.56.105701" @default.
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