scholarly journals First-principles investigation of the size-dependent structural stability and electronic properties of O-vacancies at the ZnO polar and non-polar surfaces

2013 ◽  
Vol 113 (1) ◽  
pp. 014304 ◽  
Author(s):  
Kin Mun Wong ◽  
S. M. Alay-e-Abbas ◽  
A. Shaukat ◽  
Yaoguo Fang ◽  
Yong Lei
Keyword(s):  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Size Dependent ◽  
Polar Surfaces

Controlling of the electronic properties of WS2 and graphene oxide heterostructures from first-principles calculations

2017 ◽  
Vol 5 (1) ◽  
pp. 201-207 ◽  
Author(s):  
Mingye Yang ◽  
Lu Wang ◽  
Tingjun Hou ◽  
Youyong Li
Keyword(s):  
Graphene Oxide ◽  
Work Function ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Heterostructures

We investigated the structural stability and electronic properties of WS2 and graphene oxide (GO) heterostructures via first-principles calculations. It is found that the band gap and the work function of the WS2/GO heterostructures can be efficiently tuned by changing the oxygen functionals and its concentrations.

Alkali Metal and Alkaline Earth Encapsulated Silicene-Like Nanotubes

2011 ◽  
Vol 320 ◽  
pp. 410-414 ◽  
Author(s):  
Chuan Hui Zhang ◽  
Qiong Ran ◽  
Jiang Shen
Keyword(s):  
Electronic Structure ◽  
Alkali Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
Structure Analysis ◽  
First Principles ◽  
Alkaline Earth ◽  
Experimental Studies ◽  
Metal Atoms

The structural stability and electronic properties of silicene-like nanotubes by metal atoms encapsulated were studied by first-principles. The calculations demonstrate that all the structures of nanotubes are stable, expect beryllium doped. Some nanotubes are semiconductor with small value of band gap while others are conductor, because the interaction and hybridizations decrease the band gap. Our electronic structure analysis shows that metal atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to metal atoms. We hope that our calculations will provide help to further experimental studies.

Exploring the Emerging of Electronic and Magnetic Properties with Adatom Adsorption on Novel Semiconductor Monolayer: N2P6

2021 ◽  
Author(s):  
Xinle Lu ◽  
Bing Fu ◽  
Liaoxin Sun ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
Simulation Method ◽  
Electronic And Magnetic Properties

The effect of adsorption adatoms on the structural stability and electronic properties of monolayer N2P6 have been systematically studied by first-principles simulation method. It is found that pristine N2P6 is...

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