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The atomic configurations of monolayer ZnO sheet (a) with initial wurtzite structure and (b) the side view after full relaxation. The solid rhombus denotes the unit cell. (c) The band structures and DOS of relaxed ZnO sheet. The arrow denotes the spin-polarized direction. The valance band maximum is set to zero.
The relaxed atomic configurations, band structures, and DOS for (a) the ZnOGS–2H, (b) ZnOGS–OH, and (c) ZnOGS–ZnH. The arrow denotes the spin-polarized direction. The energy of the highest occupied level is set to zero.
PDOS for (a) the ZnOGS-OH and (b) ZnOGS-ZnH. (c) The difference of spin charge density on planes of the ZnOGS–ZnH.
The optimized structural parameters and adsorption energies of ZnO sheets. The lattice constant (Å), average bond length (Å) between Zn and O atoms, (Å) between O and H atoms, (Å) between Zn and H atoms, buckled height (Å) between Zn and O layers, and adsorption energy (eV/unit cell).
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