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...

Effects of line defects on the electronic properties of ZnO nanoribbons and sheets

2017 ◽  
Vol 5 (12) ◽  
pp. 3121-3129 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Wei Hu ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Magnetic Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Electronic And Magnetic Properties ◽  
Different Types ◽  
Line Defects ◽  
Comprehensive Study

We perform a comprehensive study of the effects of different types of line defects on the electronic and magnetic properties of ZnO nanoribbons and ZnO monolayer sheets by using first-principles computations.

scholarly journals Introducing novel electronic and magnetic properties in C3N nanosheets by defect engineering and atom substitution

2019 ◽  
Vol 21 (37) ◽  
pp. 21070-21083 ◽  
Author(s):  
Asadollah Bafekry ◽  
Saber Farjami Shayesteh ◽  
Francois M. Peeters
Keyword(s):  
Magnetic Properties ◽  
Electronic Properties ◽  
First Principles ◽  
Topological Defects ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Electronic And Magnetic Properties

Using first-principles calculations the effects of topological defects, vacancies, Stone–Wales and anti-site and substitution of atoms, on the structure and electronic properties of monolayer C3N are investigated.

Electronic and magnetic properties of BN nanosheet superlattices: First-principles calculations

2018 ◽  
Vol 32 (31) ◽  
pp. 1850348
Author(s):  
Xiao-Qin Feng ◽  
Hong-Xia Lu ◽  
Jian-Ming Jia ◽  
Chang-Shun Wang
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Boron Nitride Nanosheet

Systematic ab initio calculations reveal that the electronic and magnetic properties are modified by superlattices of zigzag and armchair Boron nitride nanosheet (BNNS). Superlattices are constructed by partially hydrogenated B and N atoms of BNNS. The results show that only no more than half N atoms hydrogenated superlattices are antiferromagnetic. The electronic properties of zigzag BN nanosheet superlattices depend on the degree of hydrogenation of N atoms sensitively. As a result, changing the degree of hydrogenation of N atoms results in the transition from semiconductor to metal.

scholarly journals Investigation of strain and doping on the electronic properties of single layers of C6N6 and C6N8: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (46) ◽  
pp. 27743-27751 ◽  
Author(s):  
Asadollah Bafekry ◽  
Chuong V. Nguyen ◽  
Abbas Goudarzi ◽  
Mitra Ghergherehchi ◽  
Mohsen Shafieirad
Keyword(s):  
Magnetic Properties ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
First Principles Study

Using first-principles calculations, we explore the effects of atom doping and strain on the structural, electronic, and magnetic properties of C6N6 and C6N8 monolayers.

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