Implementing electronic signatures of graphene and hexagonal boron nitride in twisted bilayer molybdenum disulfide

被引:1
|
作者
Arnold, Florian M. [1 ]
Ghasemifard, Alireza [1 ]
Kuc, Agnieszka [2 ,3 ]
Heine, Thomas [1 ,2 ,3 ,4 ,5 ]
机构
[1] Tech Univ Dresden, Theoret Chem, Bergstr 66c, D-01062 Dresden, Germany
[2] Helmholtz Zentrum Dresden Rossendorf, Bautzner Landstr 400, D-01328 Dresden, Germany
[3] Ctr Adv Syst Understanding CASUS, Untermarkt 20, D-02826 Gorlitz, Germany
[4] Yonsei Univ, Seoul 120749, South Korea
[5] ibs cnm, Dept Chem, Seoul 120749, South Korea
关键词
Moir & eacute; patterns; Superlattice; Domain reconstruction; Flat bands; Dirac points; MoS2; bilayer; DFTB; ReaxFF; REACTIVE FORCE-FIELD; MONOLAYER; REAXFF; MOIRE; BANDS;
D O I
10.1016/j.mattod.2024.01.012
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Angeli and MacDonald reported a superlattice-imposed Dirac band in twisted bilayer molybdenum disulphide (tBL MoS 2 ) for small twist angles towards the R M h (parallel) stacking. Using a hierarchical set of theoretical methods, we show that the superlattices differ for twist angles with respect to metastable R M h (0 degrees ) and lowest -energy H h h (60 degrees ) con figurations. When approaching R M h stacking, identical domains with opposite spatial orientation emerge. They form a honeycomb superlattice, yielding Dirac bands and a lateral spin texture distribution with opposite -spin -occupied K and K ' valleys. Small twist angles towards the H h h con figuration (60 degrees ) generate H h h and H X h stacking domains of different relative energies and, hence, different spatial extensions. This imposes a symmetry break in the moir & eacute; cell, which opens a gap between the two top -valence bands, which become flat already for relatively small moir & eacute; cells. The superlattices impose electronic superstructures resembling graphene and hexagonal boron nitride into trivial semiconductor MoS 2 .
引用
收藏
页码:96 / 104
页数:9
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