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(a) Calculated lattice parameter of bulk relaxed structures as a function of the Si content. The experimental data from Ref. 16 are also shown for comparison. Dashed lines are linear fits to the data. (b) Calculated energy bandgap of bulk relaxed structures vs Si content. Dashed line and solid curve are linear and second-order polynomial fits to the calculated values, respectively. Experimental energy bandgaps of relaxed alloys measured at 4.2 K from Ref. 17 are shown for comparison. The dotted line corresponds to the simulated energy gap, shifted upward by 0.18 eV.
(a) Atomic configuration of the relaxed slab model . In (b), a bridging oxygen atom is removed at the interface, producing a Ge dangling bond residing on a Ge–Ge dimer (-like Ge dangling bond), indicated by the dashed circle.
Calculated energy level of the Ge -like defect at the interface as a function of the Si content. The calculated VB and CB edges are also shown; the VB edge of the pure Ge slab is taken as reference (zero energy).
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