Macroscopic polarization and band offsets at nitride heterojunctions

1997/12/19 by Fabio Bernardini, Vincenzo Fiorentini · 6 citations
Engineering · Materials Science · Physics and Astronomy · #Ga2O3 and related materials #GaN-based semiconductor devices and materials #Semiconductor materials and devices #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.57.r9427

RevTeX 4 pages, 2 figures

arxiv created 1997/12/19 · openalex publication_date 1998/04/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the macroscopic polarization of the constituent materials. Polarization fields require a nonstandard evaluation of band offsets and formation energies: we find a large strain-induced asymmetry of the offset [0.2 eV for AlN/GaN (0001), 0.85 eV for GaN/AlN (0001)], and tiny interface formation energies.

Citations

• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Spontaneous polarization and piezoelectric constants of III-V nitrides

Cited by

• Polarization fields in nitride nanostructures: 10 points to think about
• Nonlinear macroscopic polarization in III-V nitride alloys
• First principles calculation of polarization induced interfacial charges in GaN/AlN heterostructures
• Low In solubility and band offsets in the small-xβ-Ga2O3/(Ga1−xInx)2O3system
• Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
• Transport of dipolar excitons in (Al,Ga)N/GaN quantum wells