scholarly journals Modulating the electronic and magnetic properties of graphene

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51546-51580 ◽  
Author(s):  
Salma Nigar ◽  
Zhongfu Zhou ◽  
Hao Wang ◽  
Muhammad Imtiaz
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Honeycomb Lattice ◽  
Electronic And Magnetic Properties ◽  
Single Sheet

Graphene, an sp2hybridized single sheet of carbon atoms organized in a honeycomb lattice, is a zero band gap semiconductor or semimetal.

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.

scholarly journals Dumbbell configuration of silicon adatom defects on silicene nanoribbons

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Huynh Anh Huy ◽  
Quoc Duy Ho ◽  
Truong Quoc Tuan ◽  
Ong Kim Le ◽  
Nguyen Le Hoai Phuong
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Density Functional ◽  
Spin Moment ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Spin Degeneracy ◽  
Silicene Nanoribbons ◽  
Formation Energies

AbstractUsing density functional theory (DFT), we performed theoretical investigation on structural, energetic, electronic, and magnetic properties of pure armchair silicene nanoribbons with edges terminated with hydrogen atoms (ASiNRs:H), and the absorptions of silicon (Si) atom(s) on the top of ASiNRs:H. The calculated results show that Si atoms prefer to adsorb on the top site of ASiNRs:H and form the single- and/or di-adatom defects depending on the numbers. Si absorption defect(s) change electronic and magnetic properties of ASiNRs:H. Depending on the adsorption site the band gap of ASiNRs:H can be larger or smaller. The largest band gap of 1 Si atom adsorption is 0.64 eV at site 3, the adsorption of 2 Si atoms has the largest band gap of 0.44 eV at site 1-D, while the adsorption at sites5 and 1-E turn into metallic. The formation energies of Si adsorption show that adatom defects in ASiNRs:H are more preferable than pure ASiNRs:H with silicon atom(s). 1 Si adsorption prefers to be added on the top site of a Si atom and form a single-adatom defect, while Si di-adatom defect has lower formation energy than the single-adatom and the most energetically favorable adsorption is at site 1-F. Si adsorption atoms break spin-degeneracy of ASiNRs:H lead to di-adatom defect at site 1-G has the highest spin moment. Our results suggest new ways to engineer the band gap and magnetic properties silicene materials.

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.

scholarly journals Electronic and magnetic properties of SnSe monolayers doped by Ga, In, As, and Sb: a first-principles study

2016 ◽  
Vol 18 (11) ◽  
pp. 8158-8164 ◽  
Author(s):  
Qingxia Wang ◽  
Weiyang Yu ◽  
Xiaonan Fu ◽  
Chong Qiao ◽  
Congxin Xia ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Room Temperature ◽  
Two Dimensional ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Indirect Band Gap

A SnSe monolayer with an orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature.

Structural, electronic, and magnetic properties of non-planar doping of BeO in graphene: a DFT study

2017 ◽  
Vol 41 (19) ◽  
pp. 10780-10789 ◽  
Author(s):  
Akhtar Hussain ◽  
Saif Ullah ◽  
M. Arshad Farhan ◽  
Muhammad Adnan Saqlain ◽  
Fernando Sato
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
Magnetic Effect ◽  
Dft Study ◽  
Electronic And Magnetic Properties ◽  
Molecular Doping ◽  
Planar Doping

The non-planar molecular doping of BeO is more efficient in inducing a band gap relative to its planar doping with no magnetic effect realization.

Substitutional Lithium Doping on Germanene: A First-principles Study

2021 ◽  
Vol 7 (2) ◽  
pp. 33-41
Author(s):  
J. Basel ◽  
N. Pantha
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Semiconductor Industry ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory ◽  
Great Possibility ◽  
Silicon Based

The density functional theory (DFT) based first-principles calculations have been adopted for the study of structural, electronic and magnetic properties of pure and single Lithium (Li) atom doped germanene monolayer. Due to the higher intrinsic carrier mobilities and large spin orbit gap, germanene has great possibility of being integrated into the silicon based semiconductor industry. Different studies have been done to change the band gap value from its’ pristine zero band gap state. We have doped the single Li atom into the germanene system with the intention of tuning the band gap and other electronic and magnetic properties. Band structure calculations show pristine germanene is semi-metallic in nature whereas the Li doped system is fully metallic with the overlapping of the conduction and valance bands in the Fermi level. Under density of states (DOS) calculations, it is evident that both pristine and doped system are non-magnetic in nature with symmetric DOS plot.

Modulating electronic and magnetic properties of zigzag MoSe2 nanoribbons with different edge structures

2019 ◽  
Vol 109 ◽  
pp. 93-100 ◽  
Author(s):  
Xu Zhao ◽  
Qingqing Yang ◽  
Hui Zhang ◽  
Yonghui Gao ◽  
Haiyang Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties
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