Valence band structure and band alignment at the ZrO[sub 2]/Si interface

Puthenkovilakam, Ragesh; Chang, Jane P.
February 2004
Applied Physics Letters;2/23/2004, Vol. 84 Issue 8, p1353
Academic Journal
X-ray photoelectron spectroscopy combined with first-principles simulations are used to determine the band alignments of ZrO[sub 2] thin films on silicon. Theoretical band offsets were calculated by simulating the ZrO[sub 2]/Si interface by means of plane-wave pseudopotential calculations. Experimental band offsets were determined by measuring the core-level to valence-band maximum binding energy differences. Excellent agreement was obtained between the theoretical (3.5–3.9 eV) and experimental (3.65 eV) valence band offsets. Both theoretical and experimental analyses predict the conduction band offset to be ∼0.6–1.0 eV which indicates the intrinsic limitation of ZrO[sub 2] to be considered as a viable alternative gate dielectric. © 2004 American Institute of Physics.


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