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

MRS Proceedings ◽

10.1557/proc-482-917 ◽

1997 ◽

Vol 482 ◽

Cited By ~ 3

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.

Download Full-text

First-principles study of valence band offsets at ZnSnP2/CdS, ZnSnP2/ZnS, and related chalcopyrite/zincblende heterointerfaces

Journal of Applied Physics ◽

10.1063/1.4816784 ◽

2013 ◽

Vol 114 (4) ◽

pp. 043718 ◽

Cited By ~ 19

Author(s):

Yoyo Hinuma ◽

Fumiyasu Oba ◽

Yoshitaro Nose ◽

Isao Tanaka

Keyword(s):

Valence Band ◽

First Principles ◽

Band Offsets ◽

First Principles Study

Download Full-text

Valence band offsets at zinc-blende heterointerfaces with misfit dislocations: A first-principles study

Physical Review B ◽

10.1103/physrevb.88.075319 ◽

2013 ◽

Vol 88 (7) ◽

Cited By ~ 10

Author(s):

Yoyo Hinuma ◽

Fumiyasu Oba ◽

Isao Tanaka

Keyword(s):

Valence Band ◽

First Principles ◽

Misfit Dislocations ◽

Band Offsets ◽

First Principles Study ◽

Zinc Blende

Download Full-text

A first-principles study of anionic (S) and cationic (V/Nb) doped Sr2Ta2O7 for visible light photocatalysis

RSC Advances ◽

10.1039/c7ra07113b ◽

2017 ◽

Vol 7 (65) ◽

pp. 40922-40928 ◽

Cited By ~ 3

Author(s):

Yuman Peng ◽

Zuju Ma ◽

Junjie Hu ◽

Kechen Wu

Keyword(s):

Visible Light ◽

Valence Band ◽

Conduction Band ◽

First Principles ◽

Valence Band Maximum ◽

Conduction Band Minimum ◽

Visible Light Photocatalysis ◽

Band Maximum ◽

Co Doping ◽

First Principles Study

In order to utilize the visible light to catalyze water, UV-active Sr2Ta2O7 is engineered via co-doping of S and V/Nb to shift the valence band maximum upward and conduction band minimum downward by approximately 1 eV, respectively.

Download Full-text

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

MRS Proceedings ◽

10.1557/proc-449-917 ◽

1996 ◽

Vol 449 ◽

Cited By ~ 13

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.

Download Full-text