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.

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.

Magnetism and hybrid improper ferroelectricity in LaMO3/YMO3 superlattices

2019 ◽  
Vol 21 (36) ◽  
pp. 20132-20136 ◽  
Author(s):  
Pengxia Zhou ◽  
Shuaihua Lu ◽  
Chuanfu Li ◽  
Chonggui Zhong ◽  
Zhiyun Zhao ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

Using first-principles calculations, we investigate the structural, electronic, and magnetic properties of perovskite LaMO3/YMO3 superlattices (M = Cr, Mn, Co and Ni).

Tuning intrinsic ferromagnetic and anisotropic properties of the Janus VSeS monolayer

2020 ◽  
Vol 8 (38) ◽  
pp. 13286-13296
Author(s):  
Mahsa Abdollahi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
2D Materials ◽  
High Curie Temperature ◽  
First Principles Calculations ◽  
Ferromagnetic Properties ◽  
Anisotropic Properties ◽  
Electronic And Magnetic Properties ◽  
New Class

Motivated by the intrinsic ferromagnetic properties and high Curie temperature of V-based Janus dichalcogenide monolayers as a new class of 2D materials, we investigated the structural, electronic and magnetic properties of the Janus VSeS monolayer by first-principles calculations.

Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

2017 ◽  
Vol 19 (23) ◽  
pp. 15021-15029 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Min Jia ◽  
Dapeng Yang ◽  
Chikowore Panashe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C2NNRs).

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