Figure 5
From: Architectured van der Waals epitaxy of ZnO nanostructures on hexagonal BN
Electronic structure and adhesion energy of the vdW epitaxial ZnO/hBN heterointerface computed by the DFT method. Atomic model structures and electron density difference isosurfaces at the periphery of the heterointerfaces with (a) ball-top-matching and (b) hollow-matching configurations of ZnO/hBN. The electron density was contoured with an isovalue of ±0.0002 e Å−3. (c) vdW heterointerfacial adhesion energy and equilibrium vdW distance values for type I and II supercells. (d) The electron populations in the ZnO and hBN parts of the supercells before and after vdW epitaxy, calculated by Bader analysis. The electronic structure mapped at the ZnO/hBN heterointerface implies a vdW binding feature with less electron orbital hybridization.
