Abstract
An evaluation method of the valence-band discontinuities is proposed, which can be applied to ultrathin interfaces of heterojunctions. We have calculated the layer thickness dependence of the valence-band discontinuities for ultrathin quartz ${\mathrm{SiO}}_{2}/\mathrm{Si}(001),$ using the density-functional first-principles calculation in the superlattice structure. The valence-band discontinuity is reduced at the monolayer thickness of ${\mathrm{SiO}}_{2},$ caused by decrease of the energy gap of monolayer ${\mathrm{SiO}}_{2}.$ The valence-band discontinuity lowers with decreasing Si layer thickness, because of enhancement of quantum confinement effect. The hole penetration depth into ${\mathrm{SiO}}_{2}$ is evaluated from the decay profile of the Bloch function and the atomistic tunneling behavior is clarified.
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