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

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 First principles study of electronic and optical properties of Er-doped silicon nanoparticles with different densities

2011 ◽  
Vol 60 (12) ◽  
pp. 127302
Author(s):  
Wang Ying-Long ◽  
Wang Xiu-Li ◽  
Liang Wei-Hua ◽  
Guo Jian-Xin ◽  
Ding Xue-Cheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Silicon Nanoparticles ◽  
Electronic And Optical Properties ◽  
First Principles Study ◽  
Doped Silicon ◽  
Er Doped

First-principles study of heavily B-doped silicon

2008 ◽  
Vol 42 (1) ◽  
pp. 161-167 ◽  
Author(s):  
Run Long ◽  
Ying Dai ◽  
Baibiao Huang ◽  
Xueqin Sun
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Doped Silicon

scholarly journals First-principles study of the electonic structure of nitrogen-doped silicon carbide nanotubes

2009 ◽  
Vol 58 (7) ◽  
pp. 4883
Author(s):  
Song Jiu-Xu ◽  
Yang Yin-Tang ◽  
Liu Hong-Xia ◽  
Zhang Zhi-Yong
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Nitrogen Doped ◽  
First Principles Study ◽  
Silicon Carbide Nanotubes ◽  
Doped Silicon
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