2.7.3.1 Molybdenum dichalcogenides

Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides

“…To meet the computational cost of structural optimization and exploring the bandgap evolution of heterostrucuting superlattice, as shown in Figure 1A, we used a 10‐layer heterostructing superlattice [(A) n (B) 10− n ] (no vacuum layer; A and B referring to the basic units MX 2 ; n = 0‐10) as the unit cell. The most stable AB‐stacking pattern (ie, 2H phase) that has be found experimentally 57‐59 (see in‐plane and out‐plane in Figure 1A) is adopted for all the studied systems. For each [(A) n (B) 10− n ] system, there are 128 possibilities for different stacked orders when n varies from 0 to 10.…”

“…We consider monolayer MX 2 (ie, MX 2 = MoS 2 , MoSe 2 , MoTe 2 , WS 2 , WSe 2 , WTe 2 , CrS 2 , CrSe 2 , and CrTe 2 ) as basic units to construct heterostructing superlattices within 10‐layer unit cell, [(A) n (B) 10− n ], where n is the number of one of the units MX 2 . Among the constituting basic units, the 2 H ‐phase MoS 2 , MoSe 2 , MoTe 2 , WS 2 , and MoSe 2 have been synthesized in experiment, 57‐59 whereas CrS 2 , CrSe 2 , CrTe 2 , and WTe 2 are assumed as the 2 H ‐phase to investigate the whole trend of electronic band structure variation in the TMDCs heterostructing superlattices. Besides, because of structural similarities between MoX 2 and WX 2 , we expect similar electronic and mechanical behaviors.…”