Stability and Band Offsets of SiC/GaN, SiC/AlN, and AlN/GaN Heterostructures

1996 ◽  
Vol 449 ◽  
Author(s):  
J. A. Majewski ◽  
M. Städele ◽  
P. Vogl
Keyword(s):  
Valence Band ◽  
First Principles ◽  
Valence Band Maximum ◽  
Type I ◽  
First Principles Calculations ◽  
Band Offsets ◽  
Structural And Electronic Properties ◽  
Transitivity Rule ◽  
Gan Heterostructure ◽  
Mixed Layers

ABSTRACTWe present first-principles calculations of structural and electronic properties of heterova-lent SiC/GaN, SiC/AIN, and isovalent AIN/GaN heterostructures that are grown pseudo-morphically on (001) or (110) SiC substrates. For the polar interfaces, we have investigated reconstructed stoichiometric interfaces consisting of one and two mixed layers with lateral c(2 × 2), 2 × 1, 1 × 2, and 2 × 2 arrangements. The preferred bonding configurations of the reconstructed interfaces are found to be Si-N and Ga-C. With respect to vacuum, the valence band maximum is found to be highest in SiC and lowest in A1N. In these systems, the valence band offsets deviate substantially from the transitivity rule and depend sensitively on the microscopic details of the interface geometry. The SiC/AIN and AIN/GaN heterostructures are predicted to be of type I, whereas SiC/GaN heterostructure can be of type I or II.

Electric fields at the SiC/AlN and SiC/GaN polar interfaces

2000 ◽  
Vol 639 ◽  
Author(s):  
Morad Rouhani Laridjani ◽  
Pierre Masri ◽  
Jacek A. Majewski
Keyword(s):  
Electronic Properties ◽  
Valence Band ◽  
Electric Fields ◽  
Mixed Layer ◽  
First Principles ◽  
Type I ◽  
First Principles Calculations ◽  
Interface Charges ◽  
Structural And Electronic Properties

ABSTRACTWe present first-principles calculations of structural and electronic properties of heterovalent SiC/AlN and SiC/GaN heterostructures with wurtzite AlN and GaN films pseudomorphically grown on the 6H-SiC and 3C-SiC substrates along the c-axis. We have investigated reconstructed stoichiometric interfaces consisting of one mixed layer with various lateral arrangements. The preferred bonding configurations of the reconstructed interfaces are found to be Si-N and Ga-C. The calculated valence band discontinuities for SiC/AlN and SiC/GaN heterostructures lie in the range of 1.5 - 2.3 eV and 0.4 - 1.4 eV, respectively. The SiC/AlN heterostructures are predicted to be of type I, whereas SiC/GaN heterostructures can be of type I or II. The polarization induced interface charges are of the order of 4.8 × 1012cm−2 and 0.7 × 1012 cm−2 in SiC/AlN and SiC/GaN junctions, respectively.

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.

Band-Offsets Between Group-III-Nitrides

1994 ◽  
Vol 339 ◽  
Author(s):  
E. A. Albanesi ◽  
W. R. L. Lambrecht ◽  
B. Segall
Keyword(s):  
Valence Band ◽  
Group Iii Nitrides ◽  
Valence Band Maximum ◽  
Orbital Method ◽  
Type I ◽  
Band Offsets ◽  
Group Iii ◽  
Index Terms ◽  
Experimental Values

ABSTRACTThe valence-band offset at the zincblende AIN/GaN. AIN/InN and InN/GaN (110) interfaces are calculated self-consistently by means of the linear muffin-tin orbital method using up to 5+5 layer supercells. All interfaces have a type I-offset. Assuming interface orientation and polytype effects on the valence-band maximum to be reasonably small, a type I offset can also be expected for wurtzite interfaces. Our results are in very good agreement with experimental values for AIN/GaN, the only nitride interface for which they are available.Subject index terms: band offsets, interfaces, hetero junctions, superlattices. III-nitrides.

Theoretical Studies of ZnO and Related MgxZn1-xO Alloy Band Structures

1998 ◽  
Vol 537 ◽  
Author(s):  
Walter R. L. Lambrecht ◽  
Sukit Limpijumnong ◽  
B. Segall
Keyword(s):  
Experimental Data ◽  
Band Gap ◽  
Valence Band ◽  
First Principles ◽  
Alloy System ◽  
Band Offset ◽  
Type I ◽  
Theoretical Studies ◽  
First Principles Calculations ◽  
Band Position

AbstractFirst principles calculations are carried out for ZnO, MgO and ZnMgO2 in various crystal structures. The nature of the valence band ordering in ZnO is shown to depend strongly on the Zn3d band position. MgO in the wurtzitic form is found to gave an unusual 5-fold coordiated structure. The band gap dependence in the alloy system is found to be in fair agreement with experimental data and the band-offset is predicted to be type I.

scholarly journals Theoretical Studies of ZnO and Related MgxZn1−xO Alloy Band Structures

1999 ◽  
Vol 4 (S1) ◽  
pp. 582-587 ◽  
Author(s):  
Walter R. L. Lambrecht ◽  
Sukit Limpijumnong ◽  
B. Segall
Keyword(s):  
Experimental Data ◽  
Band Gap ◽  
Valence Band ◽  
First Principles ◽  
Alloy System ◽  
Band Offset ◽  
Type I ◽  
Theoretical Studies ◽  
First Principles Calculations ◽  
Band Position

First principles calculations are carried out for ZnO, MgO and ZnMgO2 in various crystal structures. The nature of the valence band ordering in ZnO is shown to depend strongly on the Zn3d band position. MgO in the wurtzitic form is found to gave an unusual 5-fold coordiated structure. The band gap dependence in the alloy system is found to be in fair agreement with experimental data and the band-offset is predicted to be type I.

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