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

Band Offsets at Strained-layer Interfaces

Strained-layer heterojunctions and superlattices have recently shown tremendous potential for device applications because of their flexibility for tailoring the electronic band structure. We present a theoretical model to predict the band offsets at both latticematched and pseudomorphic strained-layer interfaces. The theory is based on the localdensity-functional pseudopotential formalism, and ...

Band offsets and Fermi level pinning at metal-Al2O3 interfaces

Disparities between the predicted and the measured effective work functions (EWFs) in advanced metal oxide semiconductor devices, or Fermi-level pinning (FLP), have gained significant attention when high-k dielectrics began to emerge. Using a systematic approach for EWF extraction, combined with a comparison to unpinned SiO2 references, it was found that no intrinsic FLP exists in the model die...

Band offsets in transition-metal oxide heterostructures

We measured valence band offsets in Ta2O5–WO3, Ta2O5–Nb2O5 and WO3–Nb2O5 heterostructure couples by in situ x-ray photoelectron spectroscopy, immediately following the bi-layer growth in ultra-high vacuum. Conduction band offsets were estimated using the measured valence band offsets in conjunction with the literature values for the respective band gaps. The offsets between Ta2O5 and WO3 and be...

Hybrid density functional calculations of the band gap of GaxIn1−xN

Xifan Wu,1 Eric J. Walter,2 Andrew M. Rappe,3 Roberto Car,1 and Annabella Selloni1 1Chemistry Department, Princeton University, Princeton, New Jersey 08544-0001, USA 2Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795, USA 3The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA Rec...

Evolution of the band alignment at polar oxide interfaces