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

2013 ◽  
Vol 114 (4) ◽  
pp. 043718 ◽  
Author(s):  
Yoyo Hinuma ◽  
Fumiyasu Oba ◽  
Yoshitaro Nose ◽  
Isao Tanaka
Keyword(s):  
Valence Band ◽  
First Principles ◽  
Band Offsets ◽  
First Principles Study

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.

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

Band offsets of Ag2ZnSnSe4/CdS heterojunction: An experimental and first-principles study

2017 ◽  
Vol 121 (21) ◽  
pp. 215305 ◽  
Author(s):  
Jinhuan Jia ◽  
Yongfeng Li ◽  
Bin Yao ◽  
Zhanhui Ding ◽  
Rui Deng ◽  
...  
Keyword(s):  
First Principles ◽  
Band Offsets ◽  
First Principles Study

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.

Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study

2013 ◽  
Vol 102 (24) ◽  
pp. 241603 ◽  
Author(s):  
T. Anh Pham ◽  
Tianshu Li ◽  
Huy-Viet Nguyen ◽  
Sadasivan Shankar ◽  
Francois Gygi ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
First Principles ◽  
Band Offsets ◽  
First Principles Study ◽  
Amorphous Si3n4
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