Influence of vacancy defects on the electronic structure and magnetic properties of Cu-doped ZnO monolayers: A first-principles study

2021 ◽  
Vol 28 ◽  
pp. 102722
Author(s):  
Lanli Chen ◽  
Zhihua Xiong ◽  
Yuanyuan Cui ◽  
Hongjie Luo ◽  
Yanfeng Gao
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Vacancy Defects ◽  
First Principles Study ◽  
Doped Zno

scholarly journals Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Zno Nanosheets ◽  
Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

A first-principles study of the magnetic properties in boron-doped ZnO

2012 ◽  
Vol 21 (4) ◽  
pp. 047504 ◽  
Author(s):  
Xiao-Guang Xu ◽  
Hai-Ling Yang ◽  
Yong Wu ◽  
De-Lin Zhang ◽  
Yong Jiang
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Zno

scholarly journals Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (69) ◽  
pp. 43521-43530 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Adsorption Energy ◽  
Geometric Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

scholarly journals First-principles study of magnetic properties in V-doped ZnO

2007 ◽  
Vol 91 (6) ◽  
pp. 063116 ◽  
Author(s):  
Qian Wang ◽  
Qiang Sun ◽  
Puru Jena ◽  
Zheng Hu ◽  
R. Note ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Doped Zno
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