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arXiv 2207.09433cond-mat.mtrl-scicond-mat.mes-hall
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过渡金属二硫族化物/六方氮化硼异质结构的能带排列和层间杂化

Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures

S. J. Magorrian, A. J. Graham, N. Yeung, F. Ferreira, P. V. Nguyen, A. Barinov, V. I. Fal'ko, N. R. Wilson, N. D. M. Hine

摘要:

在范德华异质结构中,层间能带的相对排列以及由此产生的能带杂化是决定一系列电子性质的关键因素。这项工作研究这些影响的异质结构的过渡金属二硫属化物(TMD)和六方氮化硼(hBN),一个无处不在的组合作为封装材料的hBN的作用。通过与实验的角度分辨光电子能谱(ARPES)的结果进行比较的密度泛函计算的结果,我们探讨的TMD和hBN层的价态之间的杂化,并表明,它引入了避免TMD和hBN带之间的交叉点,与umklapp过程打开“鬼”避免在个别频带的交叉点。MoSe $_2$ /hBN异质结构的DFT和ARPES谱之间的比较表明,与DFT相比,实验中MoSe $_2$和hBN的价带在能量上显著进一步分离。然后,我们表明,一种新的bandwidth运营商可以应用到hBN价态的DFT计算,校正的频带对齐,并使定量比较ARPES,解释避免交叉和其他功能的带可见性的ARPES光谱。

英文摘要:

In van der Waals heterostructures, the relative alignment of bands between layers, and the resulting band hybridisation, are key factors in determining a range of electronic properties. This work examines these effects for heterostructures of transition metal dichalcogenides (TMDs) and hexagonal boron nitride (hBN), an ubiquitous combination given the role of hBN as an encapsulating material. By comparing results of density functional calculations with experimental angle-resolved photoemission spectroscopy (ARPES) results, we explore the hybridisation between the valence states of the TMD and hBN layers, and show that it introduces avoided crossings between the TMD and hBN bands, with umklapp processes opening `ghost' avoided crossings in individual bands. Comparison between DFT and ARPES spectra for the MoSe$_2$/hBN heterostructure shows that the valence bands of MoSe$_2$ and hBN are significantly further separated in energy in experiment as compared to DFT. We then show that a novel scissor operator can be applied to the hBN valence states in the DFT calculations, to correct the band alignment and enable quantitative comparison to ARPES, explaining avoided crossings and other features of band visibility in the ARPES spectra.

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