Fig 1.
Side views structure of ZnSe and SnSe.
Figure(a)-(b) show the geometric structures of 2D layered semiconductor materials ZnSe and SnSe, respectively. The purple and blue balls stand for Zn and Sn atoms, respectively; the little green ball stands for Se atom.
Fig 2.
The band structure and density of states of 2D semiconductor ZnSe (a) and SnSe (b).
Fig 3.
(a)∼(d) The energy band of SnSe with thickness of L = 1, 2, 3 and 5, respectively. (e) The relationship of band gap with the thickness of SnSe nanolayer.
Fig 4.
The structure of monolayer ZnSe/SnSe heterostructure from side view.
The two ends of the material are vacuum layers with the distance of 20Å.
Table 1.
Interfacial binding energy of ZnSe/SnSe heterostructures with different layer of SnSe.
Fig 5.
The free energy respect to time in AIMD simulation at 300K.
(a) single-layer ZnSe/SnSe heterosture with 3 × 3 superlattice, (b) two-layer ZnSe/SnSe heterosture with 2 × 2 superlattice. The illustration is the corresponding structure of heterosture.
Fig 6.
(a) Potential energy along different crystalline (solid line-(110); dashed line-(100); dotted-(210)) of ZnSe/SnSe heterostructure; (b) The minimun potential energy of ZnSe/SnSe heterostructure with different layer.
Fig 7.
The band structure of ZnSe/SnSe heterostructure.
Fig 8.
The electron concentration in real space along z-direction of 8-layer ZnSe/SnSe heterostructure.
The dotted line range is the interface area.
Fig 9.
The charge density difference (Δρ) of ZnSe/SnSe heterostructure.
The brown represents Δρ < 0 and the green is Δρ > 0.
Fig 10.
Charge displacement curve (CDC) (a)Δq and (b) ΔQ of ZnSe/SnSe interface.
The dashed line area represents the interface and the red arrow means the direction of electron moving.
Fig 11.
The absorption coefficients with different layers from L = 1 to L = 8.
Blue, green, and black solid line represents the coefficient of ZnSe monolayer, SnSe interface, and ZnSe/SnSe heterostructure, respectively. The area between purple and red dashed lines stands for visible light. The left and right side of purple and red dashed lines is separately the ultraviolet and infrared spectroscopy.