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Heterostructures receive intensive attentions due to their excellent intrinsic properties and wide applications. Here, we investigate the natural physical properties and performances of strain BN-MS 2  (M = Mo, W) heterostructure by density functional theory. Different to compressive monolayer MS 2 , corresponding BN-MS 2  heterostructures keep direct band-gap characters because effects of charge transfer on anti-bonding dz 2  orbitals are stronger than those of Poisson effect. Mexican-hat-like bands without magnetic moments are observed at strain BN-MS 2  heterostructures when the compression is enough. Consequently, electron mobilities of strain BN-MS 2  heterostructures are slightly reduced at first and then enlarged with increasing compressive strain. Note that, strain BN-MS 2  heterostructures reduce the band edges of MS 2  layers and extend their application in photocatalytic water splitting. But just the n-type and p-type Schottky barriers of devices with strain BN-MS 2  heterostructures are reduced and even vanished with the increasing tensile and compressive, respectively. Besides, electron mobilities of strain BN-MoS 2  and BN-WS 2  heterostructures can be enhanced to 1290 and 1926 cm 2   V  −1  s −1 , respectively, with increasing tensile strain. Interestingly, the exciton binding energies of strain BN-MS 2  heterostructures exhibit oscillation variations, different to those of strain monolayer MS 2 .

Unusual properties and potential applications of strain BN-MS2 (M = Mo, W) heterostructures