Single vacancy defects diffusion at the initial stage of graphene growth: A first-principles study

Physics Letters A ◽

10.1016/j.physleta.2015.02.030 ◽

2015 ◽

Vol 379 (18-19) ◽

pp. 1270-1273 ◽

Author(s):

H.B. Du ◽

Y. Jia ◽

Q. Sun ◽

Z.X. Guo

Keyword(s):

First Principles ◽

Single Vacancy ◽

Vacancy Defects ◽

Graphene Growth ◽

First Principles Study ◽

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Carbon atom reactions in the initial stage of CVD graphene growth on copper: A first principles study

Japanese Journal of Applied Physics ◽

10.7567/jjap.53.05fd08 ◽

2014 ◽

Vol 53 (5S1) ◽

pp. 05FD08 ◽

Author(s):

Nobuo Tajima ◽

Tomoaki Kaneko ◽

Jun Nara ◽

Takahisa Ohno

Keyword(s):

Carbon Atom ◽

First Principles ◽

Graphene Growth ◽

Cvd Graphene ◽

First Principles Study ◽

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Boron nitride nanoribbons with single vacancy defects and doped with 3d transition metals: A first-principles study

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101861 ◽

2020 ◽

pp. 101861

Author(s):

Jie Yin ◽

Yunhui Wang ◽

Lan Bi ◽

Shanling Ren ◽

Gang Yan ◽

...

Keyword(s):

Transition Metals ◽

Boron Nitride ◽

First Principles ◽

Single Vacancy ◽

Vacancy Defects ◽

First Principles Study ◽

Boron Nitride Nanoribbons

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A first-principles study of the effect of doping and vacancy defects on the magnetic properties of ZnSnAs2:V

Indian Journal of Physics ◽

10.1007/s12648-021-02188-w ◽

2021 ◽

Author(s):

V. N. Jafarova ◽

G. S. Orudzhev

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Vacancy Defects ◽

First Principles Study ◽

Effect Of Doping

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A first-principles study of the effect of vacancy defects on the electronic structures of greigite (Fe3S4)

Scientific Reports ◽

10.1038/s41598-018-29176-1 ◽

2018 ◽

Vol 8 (1) ◽

Author(s):

Min Wu ◽

Xia Zhou ◽

Shibei Huang ◽

Jianlin Cheng ◽

Zhenyu Ding

Keyword(s):

First Principles ◽

Electronic Structures ◽

Vacancy Defects ◽

First Principles Study

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First principles study of oxygen vacancy defects in tantalum pentoxide

Journal of Applied Physics ◽

10.1063/1.1615700 ◽

2003 ◽

Vol 94 (9) ◽

pp. 5609-5612 ◽

Author(s):

R. Ramprasad

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Tantalum Pentoxide ◽

Vacancy Defects ◽

First Principles Study

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Stability and Reactivity of [11-20] Step in Initial Stage of Epitaxial Graphene Growth on SiC(0001)

Materials Science Forum ◽

10.4028/www.scientific.net/msf.778-780.1150 ◽

2014 ◽

Vol 778-780 ◽

pp. 1150-1153

Author(s):

Hiroyuki Kageshima ◽

Hiroki Hibino ◽

Hiroshi Yamaguchi ◽

Masao Nagase

Keyword(s):

Surface Morphology ◽

First Principles ◽

Epitaxial Graphene ◽

First Principles Calculation ◽

Control Parameters ◽

Graphene Growth ◽

Initial Stage ◽

The energetics for the Si desorption and the C adsorption at a [11-20] step on SiC(0001) surface are studied using the first-principles calculation. It is found that the [11-20] step is stable and nonreactive. The stability of the step is thought to govern the surface morphology during the graphene formation. It is shown that the Si pressure and the temperature are the control parameters for the surface morphology and the graphene quality.

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A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces

Carbon ◽

10.1016/j.carbon.2014.03.030 ◽

2014 ◽

Vol 74 ◽

pp. 255-265 ◽

Author(s):

Kai Li ◽

Chaozheng He ◽

Menggai Jiao ◽

Ying Wang ◽

Zhijian Wu

Keyword(s):

First Principles ◽

Early Stage ◽

Graphene Growth ◽

First Principles Study

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First-Principles Study of Na Storage in Bilayer Graphene with Double Vacancy Defects

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201611151 ◽

2017 ◽

Vol 33 (3) ◽

pp. 520-529 ◽

Author(s):

Shao-Bin YANG ◽

◽

Si-Nan LI ◽

Ding SHEN ◽

Shu-Wei TANG ◽

...

Keyword(s):

First Principles ◽

Bilayer Graphene ◽

Vacancy Defects ◽

First Principles Study

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Atomic diffusion mediated by vacancy defects in L12-Zr3Al: A first-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2019.153223 ◽

2020 ◽

Vol 821 ◽

pp. 153223

Author(s):

Zhixin Ren ◽

Zhe Xue ◽

Xinyu Zhang ◽

Jiaqian Qin ◽

Mingzhen Ma ◽

...

Keyword(s):

First Principles ◽

Atomic Diffusion ◽

Vacancy Defects ◽

First Principles Study

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Oxidation of Pdn (n=1–5) clusters on single vacancy graphene: A first-principles study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2013.07.029 ◽

2013 ◽

Vol 1020 ◽

pp. 91-99 ◽

Author(s):

Tian-Tian Jia ◽

Chun-Hai Lu ◽

Kai-Ning Ding ◽

Yong-Fan Zhang ◽

Wen-Kai Chen

Keyword(s):

First Principles ◽

Single Vacancy ◽

First Principles Study

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