fig7

Figure 7. (A) The optimized geometries of MoTe₂/XS₂ (X = Hf, Sn, Zr) heterostructures. Claybank, ultramarine, yellow, blue, cyan, and emerald balls represent Te, Mo, S, Hf, Sn, and Zr atoms, respectively, as labeled in the picture above. Left: the top view of the heterostructures; right: the side view of the heterostructures. (Reproduced with permission^[48]. Copyright 2020, Elsevier); (B) The schematic diagram of photocatalysis of MoTe₂/BAs heterostructure Z-scheme mechanism. (Reproduced with permission^[49]. Copyright 2021, Elsevier); (C) DOS and PDOS of MoTe₂/BAs heterostructure using HSE06 functional. (Reproduced with permission^[49]. Copyright 2021, Elsevier); (D) Average charge density difference of the heterostructure along the Z-axis direction. The blue area (positive value) and the yellow area (negative value) represent the accumulation and consumption of electrons, respectively (the inset image shows 3D isosurface of the heterostructure, with the level at 0.0005 e Å⁻³). (Reproduced with permission^[49]. Copyright 2021, Elsevier).