scholarly journals Offsets and Polarization at Strained AlN/GaN Polar Interfaces

1996 ◽  
Vol 449 ◽  
Author(s):  
Fabio Bernardini ◽  
Vincenzo Fiorentini ◽  
David Vanderbilt
Keyword(s):  
Valence Band ◽  
Geometric Structure ◽  
First Principles ◽  
Lattice Mismatch ◽  
First Principles Calculation ◽  
Band Offsets ◽  
Piezoelectric Fields ◽  
Formation Energies

ABSTRACTThe strain induced by lattice mismatch at the interface is responsible for the different value of the band discontinuities observed recently for the AlN/GaN (AlN on GaN) and the GaN/AlN (GaN on AlN) polar (0001) interface. We present a first-principles calculation of valence band offsets, interface dipoles, strain-induced piezoelectric fields, relaxed geometric structure, and formation energies. Our results confirm the existence of a large forward-backward asymmetry for this interface.

Effects of Substrate Orientation on the Valence Band Splittings and Valence Band Offsets in GaN and AlN Films

1997 ◽  
Vol 482 ◽  
Author(s):  
J. A. Majewski ◽  
M. Städele
Keyword(s):  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
Stacking Fault ◽  
Type I ◽  
Band Offsets ◽  
Substrate Orientation ◽  
First Principles Study

AbstractWe present a first-principles study of heteroepitaxial interfaces between GaN and both cubic as well as wurtzite AlN substrates oriented along main cubic or hexagonal directions and of stacking fault interfaces between cubic and wurtzite GaN. Our calculations show that all studied heterostructures are of type I. Valence band offsets for GaN/AlN are nearly independent of the substrate orientation and of the order of 0.8 eV. The valence and conduction band offsets for a stacking fault interface are predicted to be 40 meV and 175 meV, respectively.

First-principles calculation of the 6.1 Å family bowing parameters and band offsets

2009 ◽  
Vol 105 (4) ◽  
pp. 043101 ◽  
Author(s):  
Fei Wang ◽  
Yu Jia ◽  
Shun-Fang Li ◽  
Qiang Sun
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Band Offsets

scholarly journals Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations

2011 ◽  
Vol 109 (8) ◽  
pp. 083721 ◽  
Author(s):  
C. C. Shieh ◽  
X. Y. Cui ◽  
B. Delley ◽  
C. Stampfl
Keyword(s):  
Valence Band ◽  
Electric Fields ◽  
First Principles ◽  
Band Offsets

First Principles Study of Metal/Bi2Te3Interfaces: Implications to Improve Contact Resistance

2009 ◽  
Vol 1166 ◽  
Author(s):  
Ka Xiong ◽  
Weichao Wang ◽  
Husam N Alshareef ◽  
Rahul P Gupta ◽  
John B White ◽  
...  
Keyword(s):  
Experimental Data ◽  
Contact Resistance ◽  
First Principles ◽  
Ohmic Contacts ◽  
First Principles Calculations ◽  
Interface Formation ◽  
Band Offsets ◽  
Surface Termination ◽  
First Principles Study ◽  
Formation Energies

AbstractWe investigate the band offsets and stability for Ni/Bi2Te3and Co/Bi2Te3interfaces by first principles calculations. It is found that the surface termination strongly affects the band offsets. Ni and Co are found to form Ohmic contacts to Bi2Te3. The interface formation energies for Co/Bi2Te3interfaces are much lower than those of Ni/Bi2Te3interfaces. Our calculations are consistent with the experimental data.

scholarly journals Critical Thermodynamic Conditions for the Formation of p-Type β-Ga2O3 with Cu Doping

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5161
Author(s):  
Chuanyu Zhang ◽  
Zhibing Li ◽  
Weiliang Wang
Keyword(s):  
Oxygen Partial Pressure ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculation ◽  
Third Generation ◽  
Cu Doping ◽  
Thermodynamic Conditions ◽  
The Stability ◽  
P Type ◽  
Formation Energies

As a promising third-generation semiconductor, β-Ga2O3 is facing bottleneck for its p-type doping. We investigated the electronic structures and the stability of various Cu doped structures of β-Ga2O3. We found that Cu atoms substituting Ga atoms result in p-type conductivity. We derived the temperature and absolute oxygen partial pressure dependent formation energies of various doped structures based on first principles calculation with dipole correction. Then, the critical thermodynamic condition for forming the abovementioned substitutional structure was obtained.

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