The stability and electronic structures of B or/and N doped SiC nanotubes: A first-principles study

2011 ◽  
Vol 977 (1-3) ◽  
pp. 92-96 ◽  
Author(s):  
Aiqing Wu ◽  
Qinggong Song ◽  
Li Yang ◽  
Qinghai Hao
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Stability

First-Principles Study on Al or/and P Doped SiC Nanotubes

2012 ◽  
Vol 510 ◽  
pp. 747-752 ◽  
Author(s):  
Ai Qing Wu ◽  
Qing Gong Song ◽  
Li Yang
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Electronic Devices ◽  
Structural Distortion ◽  
First Principles Study ◽  
Type Semiconductor ◽  
The Stability

The stability and electronic structures of Al or/and P doped single-walled SiC nanotubes (SWSiCNTs) are investigated by the first-principles theory. It is found that the ones with P atom located at Si site are most energetically favorable both for armchair and zigzag SWSiCNTs, which means that P atom is prone to substitute Si atom. In the same time, we found that the formation energy of Al substituting Si atom is lower than that of Al substituting C atom. The energetic disadvantages of P or Al atom located at C site in SWSiCNTs may be due to the obviously structural distortion in view of that the Al and P atoms are much bigger than C atom. The SWSiCNTs can be routinely modified ranging fromp-type semiconductor ton-type by Al and P substitution doping. These results are expected to give valuable information in building nanoscale electronic devices.

Energetic and electronic properties of CsPbBr3 surfaces: a first-principles study

2021 ◽  
Vol 23 (12) ◽  
pp. 7145-7152
Author(s):  
Yi Yang ◽  
Chunju Hou ◽  
Tong-Xiang Liang
Keyword(s):  
Electronic Properties ◽  
Phase Diagrams ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Stability

The stability phase diagrams of CsPbBr3 (100), (110) and (111) surfaces were calculated. The origin of the stability was elucidated by electronic structures.

Investigations of the stability and electronic structures of U3Si2-Al: A first-principles study

2021 ◽  
Vol 543 ◽  
pp. 111088
Author(s):  
Xinyu Chen ◽  
Yanqing Qin ◽  
Diwei Shi ◽  
Yaolin Guo ◽  
Jiexi Song ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Stability

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

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