First-principles investigation of size-dependent piezoelectric properties of bare ZnO and ZnO/MgO core-shell nanowires

2018 ◽  
Vol 120 ◽  
pp. 732-737 ◽  
Author(s):  
Ye Wu ◽  
Zi-Chang Zhang ◽  
Shaikh Ahmed
Keyword(s):  
First Principles ◽  
Piezoelectric Properties ◽  
Core Shell ◽  
Size Dependent ◽  
Shell Nanowires

Regulating the electronic and optical properties of GaN/InN core/shell nanowires: A first-principles study

2020 ◽  
Vol 34 (25) ◽  
pp. 2050214 ◽  
Author(s):  
Chang Liu ◽  
Enling Li ◽  
Tuo Peng ◽  
Kaifei Bai ◽  
Yanpeng Zheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Core Shell ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Gan Nanowires ◽  
The Core ◽  
Light Region ◽  
Calculation Results ◽  
Shell Nanowires

In this paper, electronic and optical properties of GaN/InN core/shell nanowires (CSNWs) have been theoretically investigated through the first principles calculations. The binding energy of In and N atoms on surface of six crystal planes along the [Formula: see text]-axis of GaN nanowires are all negative, which indicate that In and N atoms can be effectively deposited on the surface of GaN nanowires and preparing GaN/InN CSNWs is feasible theoretically. Calculation results of electronic properties indicate that the core/shell ratio and diameter of GaN/InN CSNWs have significant effect on the band structure, bandgap can be effectively adjusted when keeping the number of GaN layers unchanged and changing the number of InN layers. Moreover, with the increase in the number of InN layers, the absorption spectrum of GaN/InN CSNW has significant redshift and few weak absorption peaks appear in the visible light region.

Oxidation of InP nanowires: a first principles molecular dynamics study

2016 ◽  
Vol 18 (45) ◽  
pp. 31101-31106 ◽  
Author(s):  
Mailing Berwanger ◽  
Aline L. Schoenhalz ◽  
Cláudia L. dos Santos ◽  
Paulo Piquini
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Core Shell ◽  
Optoelectronic Applications ◽  
Shell Nanowires ◽  
First Principles Molecular Dynamics

InP nanowires are candidates for optoelectronic applications, and as protective capping layers of III–V core–shell nanowires.

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