Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations

Details Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations

2008-09-18

arxiv.org/abs/0809.3119v1

Phys. Rev. Lett. 101, 106802 (2008)

Physics

Condensed Matter

Materials Science

4 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.101.106802

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to reproduce the experimental band gap, and the conduction and valence band edges are then located with respect to a reference level. The lineup of the bulk reference levels is determined through an interface calculation, and shown to be almost independent of the fraction $\alpha$. Application of this scheme to the Si-SiO$_2$, SiC-SiO$_2$, and Si-HfO$_2$ interfaces yields excellent agreement with experiment.

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