Tin monochalcogenide heterostructures as mechanically rigid infrared band gap semiconductors

Based on first-principles density functional calculations, we show that SnS and SnSe layers can form mechanically rigid heterostructures with the constituent puckered or buckled monolayers. Due to the strong interlayer coupling, the electronic wave functions of the conduction and valence band edges are delocalized across the heterostructure. The resultant band gaps of the heterostructures reside in the infrared region. With strain engineering, the heterostructure band gap undergoes a transition from indirect to direct in the puckered phase. Our results show that there is a direct correlation between the electronic wave function and the mechanical rigidity of the layered heterostructure.