A molecular device providing a remarkable spin filtering effect due to the central molecular stretch caused by lateral zigzag graphene nanoribbon electrodes

2020 ◽  
Vol 22 (12) ◽  
pp. 6755-6762 ◽  
Author(s):  
Xiaoyue Liu ◽  
Jueming Yang ◽  
Xingwu Zhai ◽  
Hongxia Yan ◽  
Yanwen Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Molecular Device ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Filtering Effect ◽  
Spin Filtering

Through the density functional theory, we studied molecular devices composed of single tetrathiafulvalene (TTF) molecules connected with zigzag graphene nanoribbon electrodes by four different junctions.

Abnormal oscillatory conductance and strong odd–even dependence of a perfect spin-filtering effect in a carbon chain-based spintronic device

2015 ◽  
Vol 3 (22) ◽  
pp. 5697-5702 ◽  
Author(s):  
Jing Zeng ◽  
Ke-Qiu Chen
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Density Functional ◽  
Carbon Chain ◽  
Functional Theory ◽  
Spintronic Device ◽  
The Density Functional Theory ◽  
Filtering Effect ◽  
Nonequilibrium Green's Functions ◽  
Spin Filtering

By using nonequilibrium Green's functions in combination with the density functional theory, the transport properties of a carbon chain-based spintronic device are investigated.

scholarly journals A NOVEL FRACTAL GEOMETRY DOPING FOR GRAPHENE NANORIBBON AND THE OPTIMIZATION OF CRYSTAL: A DENSITY FUNCTIONAL THEORY (DFT) STUDY

2020 ◽  
Vol 17 (35) ◽  
pp. 1148-1158
Author(s):  
Mohammed L. JABBAR ◽  
Kadhum J. AL-SHEJAIRY
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Gap ◽  
Minimum Energy ◽  
Graphene Nanoribbon ◽  
Chemical Doping ◽  
Functional Theory ◽  
Lower Reactivity ◽  
The Density Functional Theory ◽  
Semiconductor Behavior

Chemical doping is a promising route to engineering and controlling the electronic properties of the zigzag graphene nanoribbon (ZGNR). By using the first-principles of the density functional theory (DFT) calculations at the B3LYP/ 6-31G, which implemented in the Gaussian 09 software, various properties, such as the geometrical structure, DOS, HOMO, LUMO infrared spectra, and energy gap of the ZGNR, were investigated with various sites and concentrations of the phosphorus (P). It was observed that the ZGNR could be converted from linear to fractal dimension by using phosphorus (P) impurities. Also, the fractal binary tree of the ZGNR and P-ZGNR structures is a highlight. The results demonstrated that the energy gap has different values, which located at this range from 0.51eV to 1.158 eV for pristine ZGNR and P-ZGNR structures. This range of energy gap is variable according to the use of GNRs in any apparatus. Then, the P-ZGNR has semiconductor behavior. Moreover, there are no imaginary wavenumbers on the evaluated vibrational spectrum confirms that the model corresponds to minimum energy. Then, these results make P-ZGNR can be utilized in various applications due to this structure became more stable and lower reactivity.

Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltages

2019 ◽  
Vol 21 (9) ◽  
pp. 5243-5252 ◽  
Author(s):  
Xifeng Yang ◽  
Fangxin Tan ◽  
Yaojun Dong ◽  
Hailin Yu ◽  
Yushen Liu
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Transition Metal ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Functional Theory ◽  
Green Function Method ◽  
Single Spin

Based on the non-equilibrium Green function method combined with density functional theory, we investigate the spin-resolved transport through transition metal (TM) (= Cr, Mn, Fe and Ru)-containing molecular devices in the presence of zigzag graphene nanoribbon (ZGNR) electrodes.

The inelastic electron tunneling spectroscopy of curved finite-sized graphene nanoribbon based molecular devices

RSC Advances ◽  
2015 ◽  
Vol 5 (66) ◽  
pp. 53313-53319
Author(s):  
Zongling Ding ◽  
Zhaoqi Sun ◽  
Guang Li ◽  
Fanming Meng ◽  
Mingzai Wu ◽  
...  
Keyword(s):  
Density Functional ◽  
Electron Tunneling ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Inelastic Electron ◽  
Functional Theory ◽  
Inelastic Electron Tunneling Spectroscopy ◽  
The Density Functional Theory ◽  
Inelastic Electron Tunneling ◽  
Electron Tunneling Spectroscopy

The inelastic electron scattering properties of the molecular devices of curved finite-sized graphene nanoribbon (GNR) slices have been studied by combining the density functional theory and Green's function method.

Effect of edge modification on transport properties of finite-sized, graphene nanoribbon-based molecular devices

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 52366-52371 ◽  
Author(s):  
Zongling Ding ◽  
Zhaoqi Sun ◽  
Guang Li ◽  
Fanming Meng ◽  
Mingzai Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Method ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Transport Mechanisms ◽  
Functional Theory ◽  
Edge Modification

The transport mechanisms of several finite-sized, graphene nanoribbon-based junctions have been computationally investigated using density functional theory and Green's functional method.

Spin polarization current induced by hydrogen hybrid within closed hexagon graphene nanoribbon devices

2016 ◽  
Vol 30 (27) ◽  
pp. 1650333 ◽  
Author(s):  
Yun Ren ◽  
Jun He ◽  
Zhi-Qiang Fan ◽  
Xiang Zhu ◽  
Yi Liu ◽  
...  
Keyword(s):  
Density Functional ◽  
Differential Resistance ◽  
Graphene Nanoribbon ◽  
Polarization Current ◽  
Functional Theory ◽  
Molecular Switching ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Negative Differential Resistance Effect ◽  
Filtering Effect

We investigate the spin-polarized electronic transport properties of the closed hexagon graphene nanoribbon devices with different hydrogen hybrid of edge carbon atoms by using non-equilibrium Green’s functions in combination with the density functional theory. The results show that an excellent molecular switching with on/off ratio over 106, perfect spin-filtering effect and negative differential resistance effect have been observed. A detailed analysis has been presented.

Spin-dependent transport properties of a chromium porphyrin-based molecular embedded between two graphene nanoribbon electrodes

RSC Advances ◽  
2014 ◽  
Vol 4 (104) ◽  
pp. 60376-60381 ◽  
Author(s):  
Tong Chen ◽  
Lingling Wang ◽  
Xiaofei Li ◽  
Kaiwu Luo ◽  
Liang Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
The Density Functional Theory ◽  
Dependent Transport

By using the nonequilibrium Green's function formalism combined with the density-functional theory, we present a theoretical study of the spin-dependent electron transport of a chromium porphyrin-based molecule device.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

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