Controlling the electronic properties of zigzag graphene nanoribbon using amino acids and oxygen molecule-A first principles DFT study

2019 ◽  
Vol 494 ◽  
pp. 627-634 ◽  
Author(s):  
Janani Kumar ◽  
Hariharan Rajalakshmi Mohanraj ◽  
Preferencial Kala Christian ◽  
John Thiruvadigal David
Keyword(s):  
Amino Acids ◽  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbon ◽  
Oxygen Molecule ◽  
Dft Study

scholarly journals Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14369-14377
Author(s):  
Camila R. Ferreira ◽  
Sandra H. Pulcinelli ◽  
Luisa Scolfaro ◽  
Pablo D. Borges
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Sodium Montmorillonite ◽  
Montmorillonite Clays ◽  
Structural And Electronic Properties ◽  
Iron Doped

scholarly journals Ionicity and birefringence of α-LiNH4SO4crystals: ab initio DFT study, X-ray spectroscopy measurements

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 6889-6901 ◽  
Author(s):  
M. Ya. Rudysh ◽  
M. G. Brik ◽  
O. Y. Khyzhun ◽  
A. O. Fedorchuk ◽  
I. V. Kityk ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Experimental Studies ◽  
Dft Study ◽  
X Ray ◽  
Complex Approach ◽  
Ab Initio Dft

The structural, electronic properties and ionicity of the α-LiNH4SO4dielectric crystals are examined using a complex approach: experimental studies of X-ray spectroscopy and the first principles band structure techniques within a framework of DFT.

Electronic properties of graphene nanoribbon doped by boron/nitrogen pair: a first-principles study

2012 ◽  
Vol 21 (2) ◽  
pp. 027102 ◽  
Author(s):  
Jin Xiao ◽  
Zhi-Xiong Yang ◽  
Wei-Tao Xie ◽  
Li-Xin Xiao ◽  
Hui Xu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbon ◽  
First Principles Study ◽  
Boron Nitrogen

Geometric structures and electronic properties of the Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound family: a systematic DFT study

2018 ◽  
Vol 6 (48) ◽  
pp. 13241-13249 ◽  
Author(s):  
Xiaoyu Ma ◽  
Dahu Chang ◽  
Chunxiang Zhao ◽  
Rui Li ◽  
Xiaoyu Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ternary Compound ◽  
Geometric Structure ◽  
First Principles ◽  
Density Functional ◽  
Dft Study ◽  
Geometric Structures ◽  
Functional Theory

The geometric structure and electronic properties of Bi2X2Y (X, Y = O, S, Se, and Te) ternary compound have been studied by means of first-principles density functional theory.

scholarly journals Understanding the spin-dependent electronic properties of symmetrically far-edge doped zigzag graphene nanoribbon from a first principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (74) ◽  
pp. 46604-46614 ◽  
Author(s):  
Amrit Sarmah ◽  
Pavel Hobza
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Graphene Nanoribbon ◽  
First Principles Study ◽  
Dft Simulations ◽  
Zigzag Graphene Nanoribbons

DFT simulations envision that far-edge doping also induced some tunable spin-dependent properties in the zigzag graphene nanoribbons.

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