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[求助]
請教VASP計算二維材料，比如說黑磷的redox potential of O2/O2- 已有1人參與
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| 我最近在計算二維材料的redox potential of O2/O2-, 但是不知道基于VASP，用什么公式計算。我通過文獻調(diào)研找到2016年的文章“Light-InducedAmbientDegradation of Few-Layer BlackPhosphorus:Mechanismand Protection”計算了redox potential of O2/O2-，我想請教大家在二維材料中，如何運用VASP計算redox potential of O2/O2-，我在網(wǎng)上找了幾天沒有找到。請大家給與指教，麻煩大家了。 |
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oyyx19
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- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2023-06-05 16:32:50
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他說是那PBE算的。 We calculated the band structures of pristine BP from monolayer up to ve-layer and determined their valence and conduction band edges with respect to the vacuum level. The O2/O2 redox potential, reported to be 4.11 eV,40,41 is also with respect to the vacuum level. So, our calculated band edge positions can be compared with the O2/O2 redox potential. According to hybrid HSE functional calculation, 4.11 eV is located between the CBM of trilayer and four-layer BPs.40 Considering that we are performing a high-throughput study and that the hybrid functional calculation is computationally highly demanding, we have used the PBE functional in this work. We followed the previous work,34,39 which corrected the value for the O2/O2 redox potential to be 4.67 eV in PBE calculations. Fig. 1 shows that the CBM of few-layer BP lowers as the thickness increases and the corrected O2/O2 redox potential is located between the CBMs of trilayer and four-layer BPs, consistent with the result from HSE calculation.40 |
3樓2023-06-10 22:14:14
4樓2023-06-10 22:15:25
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這篇文章是使用PBE算的，Enhancing the ambient stability of few-layer black phosphorus by surface modification(link: https://pubs.rsc.org/en/content/articlepdf/2018/ra/c8ra00560e) |
5樓2023-06-10 22:19:29
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