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.

scholarly journals Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽  
2017 ◽  
Vol 7 (46) ◽  
pp. 29112-29121 ◽  
Author(s):  
Peter Kratzer ◽  
Sherif Abdulkader Tawfik ◽  
Xiang Yuan Cui ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

Thermal transport and spin-dependent Seebeck effect in parallel step-like zigzag graphene nanoribbon junctions

2020 ◽  
Vol 22 (34) ◽  
pp. 19100-19107
Author(s):  
Xingyi Tan ◽  
Lili Liu ◽  
Gui-Fang Du ◽  
Hua-Hua Fu
Keyword(s):  
Density Functional Theory ◽  
Molecular Dynamic ◽  
Thermal Transport ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbon ◽  
Seebeck Effect ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
Dependent Transport

By using nonequilibrium molecular dynamic and density functional theory combined with nonequilibrium Green's function method, thermal transport and spin-dependent transport through a series of parallel step-like graphene nanoribbon (GNR) junctions are investigated.

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.

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.

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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