Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study

2019 ◽  
Vol 43 (15) ◽  
pp. 5766-5772 ◽  
Author(s):  
Xin Wen ◽  
Shansheng Yu ◽  
Yongcheng Wang ◽  
Yuejie Liu ◽  
Hongxia Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Small Molecules ◽  
Electronic Properties ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Chemical Activity ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

The introduction of heteroatom into MoS2 nanosheet can effectively tune the electronic properties and enhance its chemical reactivity towards small molecules, thus greatly widening their applications.

Effect of copper concentration and sulfur vacancies on electronic properties of MoS2 monolayer: a computational study

2021 ◽  
Vol 27 (7) ◽  
Author(s):  
Muhammad Tayyab ◽  
Akhtar Hussain ◽  
Waqar Adil Syed ◽  
Shafqat Nabi ◽  
Qurat ul Ain Asif
Keyword(s):  
Electronic Properties ◽  
Copper Concentration ◽  
Computational Study ◽  
Mos2 Monolayer ◽  
Effect Of Copper

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

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.

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...

scholarly journals Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2 monolayer

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20116-20122 ◽  
Author(s):  
M. D. Xie ◽  
C. G. Tan ◽  
Pan Zhou ◽  
J. G. Lin ◽  
L. Z. Sun
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

From first-principles calculations, Cr/Fe δ-type doping effectively modulates electronic and magnetic properties of monolayer MoS2. Compared with ferromagnetic half-metallic Fe δ-type doped MoS2, Cr and Fe alternately δ-type codoped MoS2 is ferrimagnetic and half-metallic.

scholarly journals Chemical Functionalization of Graphene Nanoribbons

2010 ◽  
Vol 2010 ◽  
pp. 1-7 ◽  
Author(s):  
Narjes Gorjizadeh ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Functional Groups ◽  
Graphene Nanoribbons ◽  
Honeycomb Lattice ◽  
Chemical Functionalization ◽  
Electronic And Magnetic Properties

We review the electronic properties of graphene nanoribbons functionalized by various elements and functional groups. Graphene nanoribbons are strips of graphene, the honeycomb lattice of carbon withsp2hybridization. Basically nanoribbons can be classified into two categories, according to the geometry of their edge, armchair, and zigzag, which determine their electronic structure. Due to their fascinating electronic and magnetic properties many applications has been suggested for these materials. One of the major methods to use graphene nanoribbons in future applications is chemical functionalization of these materials to make an engineering on their band gap. In this review, we introduce various types of modifying graphene nanoribbons to meet their promising applications.

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