Density functional calculations on atomic and electronic structures of amorphous HfO2/Si(001) interface

Chen, G. H.; Hou, Z. F.; Gong, X. G.
September 2009
Applied Physics Letters;9/7/2009, Vol. 95 Issue 10, p102905
Academic Journal
The interface properties of amorphous hafnium dioxide (a-HfO2) in contact with silicon have been investigated by using the projector augmented wave method within the generalized gradient approximation. The a-HfO2 model structure of the interface is generated by ab initio molecular dynamics simulations in a melt-and-quench scheme. Calculations indicate that the simulated a-HfO2 essentially shows the characteristics of the experimental a-HfO2 structure. The results on a-HfO2/Si interface suggest that atomic coordination of interface Si atoms would significantly affect the interface electronic properties, e.g., the Hf–Si bond formed at the interface could result in metallic behavior. With band lineup of the core level, the valence band offset of a-HfO2/Si interface is determined to be 2.62±0.35 eV, in good agreement with recent experimental data.


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