scholarly journals First-principles study of type-I and type-VIII Ba8Ga16Sn30 clathrates

2010 ◽  
Vol 107 (12) ◽  
pp. 123720 ◽  
Author(s):  
Yasushi Kono ◽  
Nobuyuki Ohya ◽  
Takashi Taguchi ◽  
Koichiro Suekuni ◽  
Toshiro Takabatake ◽  
...  
Keyword(s):  
First Principles ◽  
Type I ◽  
Type Viii ◽  
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.

Direct bandgap silicon through strain engineering of type-VIII silicon clathrate Si46: A first-principles study

2020 ◽  
Vol 250 ◽  
pp. 123021
Author(s):  
Nassim Ahmed Mahammedi ◽  
Hamza Gueffaf ◽  
Djellal Cherrad ◽  
Marhoun Ferhat ◽  
Mohammed Farouk Nakmouche
Keyword(s):  
First Principles ◽  
Strain Engineering ◽  
Direct Bandgap ◽  
Type Viii ◽  
First Principles Study ◽  
Silicon Clathrate

First-Principles Study of Lithiation of Type I Ba-Doped Silicon Clathrates

2015 ◽  
Vol 119 (51) ◽  
pp. 28247-28257 ◽  
Author(s):  
Xihong Peng ◽  
Qun Wei ◽  
Ying Li ◽  
Candace K. Chan
Keyword(s):  
First Principles ◽  
Type I ◽  
First Principles Study ◽  
Silicon Clathrates ◽  
Doped Silicon

scholarly journals Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44545-44550
Author(s):  
Thi-Nga Do ◽  
M. Idrees ◽  
Nguyen T. T. Binh ◽  
Huynh V. Phuc ◽  
Nguyen N. Hieu ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
High Efficiency ◽  
Van Der Waals ◽  
Band Alignment ◽  
Photocatalytic Properties ◽  
Type I ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

In this work, we perform first-principles calculations to examine the electronic, optical and photocatalytic properties of the BX–ZnO (X = As, P) heterostructures.

NMR and Computational Studies of Ba8Ga16Sn30 Clathrates

2010 ◽  
Vol 1267 ◽  
Author(s):  
Sergio Yanuen Rodriguez ◽  
Xiang Zheng ◽  
Laziz Saribaev ◽  
Joseph H Ross
Keyword(s):  
Bond Length ◽  
Electron Microprobe ◽  
First Principles ◽  
Type I ◽  
Computational Studies ◽  
First Principles Calculations ◽  
Broad Resonance ◽  
Type Viii ◽  
First Order ◽  
Atomic Displacements

AbstractWe have synthesized type-VIII and type-I Ba8Ga16Sn30 clathrates by using different annealing treatments, confirmed with XRD and electron microprobe measurements. NMR lineshape measurements identified a broad resonance corresponding to first-order-shifted satellites. Simulations for the type I structure based on first principles calculations provided an excellent fit to the data, with the best agreement provided by the calculated lowest-energy configuration, having no Ga-Ga bonds. These results allow us to address local configurations within the random type-I alloy, as well as atomic displacements and bond-length distributions, which we compare to experiment.

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