scholarly journals Effect of the Dopant Configuration on the Electronic Transport Properties of Nitrogen-Doped Carbon Nanotubes

Nanomaterials ◽  
2022 ◽  
Vol 12 (2) ◽  
pp. 199
Author(s):  
Kim Eklund ◽  
Antti J. Karttunen
Keyword(s):  
Carbon Nanotubes ◽  
Electrical Conductivity ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Nitrogen Doped ◽  
Electronic Transport Properties ◽  
Boltzmann Transport Theory ◽  
Nitrogen Doped Carbon ◽  
Hybrid Density Functional

Nitrogen-doped carbon nanotubes (N-CNTs) show promise in several applications related to catalysis and electrochemistry. In particular, N-CNTs with a single nitrogen dopant in the unit cell have been extensively studied computationally, but the structure-property correlations between the relative positions of several nitrogen dopants and the electronic transport properties of N-CNTs have not been systematically investigated with accurate hybrid density functional methods. We use hybrid density functional theory and semiclassical Boltzmann transport theory to systematically investigate the effect of different substitutional nitrogen doping configurations on the electrical conductivity of N-CNTs. Our results indicate significant variation in the electrical conductivity and the relative energies of the different dopant configurations. The findings can be utilized in the optimization of electrical transport properties of N-CNTs.

EFFECTS OF SUBSTITUTIONAL DOPING IN ELECTRONIC TRANSPORT PROPERTIES OF CARBON NANOTUBES

2013 ◽  
Vol 27 (26) ◽  
pp. 1350157 ◽  
Author(s):  
HIROYOSHI TSUYUKI ◽  
TOMOHIRO SHIIBASHI ◽  
SHOICHI SAKAMOTO ◽  
MITSUYOSHI TOMIYA
Keyword(s):  
Carbon Nanotubes ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Substitutional Doping ◽  
Metallic Cnts ◽  
Walled Carbon Nanotubes ◽  
Substitutional Impurities

We have numerically investigated electronic transport properties in single-walled carbon nanotubes (SWCNTs) doped with boron (B) and nitrogen (N) substitutional impurities. Our calculations are performed by the ab initio density functional theory (DFT) and the nonequilibrium Green's function (NEGF) approach. We show that the electronic transmissions are moderated after the doping on both metallic and semiconducting CNTs. In B and N codoping nanotubes, depending on the arrangements of B and N substitutions, electronic and transport properties have been also modified. Calculating from electronic transmissions under bias, I–V characteristics of doped CNTs are demonstrated. In our simulations, we find that the substituting impurities in the semiconducting CNT raise the conductivity regardless of p- or n-type doping, whereas the conductivity of metallic CNTs is reduced by doping.

scholarly journals Effect of vacancy defects on the electronic transport properties of an Ag–ZnO–Pt sandwich structure

2021 ◽  
Vol 20 (2) ◽  
pp. 798-804
Author(s):  
G. R. Berdiyorov ◽  
F. Boltayev ◽  
G. Eshonqulov ◽  
H. Hamoudi
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Practical Importance ◽  
Functional Formalism ◽  
Vacancy Defects ◽  
Electronic Transport Properties ◽  
Charge Localization ◽  
Metal Insulator Metal ◽  
Current Rectification

AbstractThe effect of zinc and oxygen vacancy defects on the electronic transport properties of Ag(100)–ZnO(100)–Pt(100) sandwich structures is studied using density functional theory in combination with the nonequilibrium Green’s functional formalism. Defect-free systems show clear current rectification due to voltage dependent charge localization in the system as revealed in our transmission eigenstates analysis. Regardless of the location, oxygen vacancies result in enhanced current in the system, whereas Zn vacancy defects reduce the charge transport across the junction. The current rectification becomes less pronounced in the presence of both types of vacancy defects. Our findings can be of practical importance for developing metal-insulator-metal diodes.

scholarly journals Effect of chemical modification on electronic transport properties of carbyne

2021 ◽  
Author(s):  
G. R. Berdiyorov ◽  
U. Khalilov ◽  
H. Hamoudi ◽  
Erik C. Neyts
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Structural Changes ◽  
Carbon Chain ◽  
Functional Formalism ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Electronic Transport Properties ◽  
Interface Structures

AbstractUsing density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

Electronic Transport Properties of Hot-Pressed B6Si

1987 ◽  
Vol 97 ◽  
Author(s):  
C. Wood ◽  
D. Emin ◽  
R. S. Feigelson ◽  
I. D. R. Mackinnon
Keyword(s):  
Electrical Conductivity ◽  
Seebeck Coefficient ◽  
Transport Properties ◽  
Electronic Transport ◽  
Hall Mobility ◽  
Anomalous Behavior ◽  
Nominal Composition ◽  
Electronic Transport Properties ◽  
Increasing Temperature ◽  
P Type

ABSTRACTMeasurements of the electrical conductivity, Seebeck coefficient and Hall mobility from -300 K to -1300 K have been carried out on multiphase hotpressed samples of the nominal composition B6Si. In all samples the conductivity and the p-type Seebeck coefficient both increase smoothly with increasing temperature. By themselves, these facts suggest small-polaronic hopping between inequivalent sites. The measured Hall mobilities are always low, but vary in sign. A possible explanation is offered for this anomalous behavior.

Nitrogen doped carbon nanotubes and nanofibers: Composition, structure, electrical conductivity and capacity properties

Carbon ◽  
2017 ◽  
Vol 122 ◽  
pp. 475-483 ◽  
Author(s):  
Olga Yu. Podyacheva ◽  
Svetlana V. Cherepanova ◽  
Anatoly I. Romanenko ◽  
Lidiya S. Kibis ◽  
Dmitry A. Svintsitskiy ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electrical Conductivity ◽  
Nitrogen Doped ◽  
Composition Structure ◽  
Nitrogen Doped Carbon

First-principles study of electronic transport properties of graphene nanoribbons with pentagon-heptagon (5-7) line defects

2015 ◽  
Vol 1727 ◽  
Author(s):  
Yasutaka Nishida ◽  
Takashi Yoshida ◽  
Fumihiko Aiga ◽  
Yuichi Yamazaki ◽  
Hisao Miyazaki ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Edge State ◽  
Line Defect ◽  
Electronic Transport Properties ◽  
Current Voltage ◽  
Line Defects

ABSTRACTIn this study, we investigated the influence of line defects consisting of pentagon-heptagon (5-7) pairs on the electronic transport properties of zigzag-edged and armchair-edged graphene nanoribbons (GNRs). Using the first-principles density functional theory, we study their electronic properties. To investigate their current-voltage (I-V) characteristics at low bias voltage (∼ 1 meV), we use the nonequilibrium Green’s function method. As a result, we found that the conductance of the GNRs having a connected line defect between source and drain shows better performance than that of the ideal zigzag-edged GNRs (ZGNRs). A detailed investigation of the transmission spectra and the wave function around the Fermi level reveals that the line defects arranged along the transport direction work similar to an edge state of the ZGNRs and can be an additional conduction channel. Our results suggest that such a line defect can be effective for low-resistance GNR interconnects.

Self-Assembly Prepared Millimeter Length Ferromagnetic Carbon Nanotubes with Spin Nontrivial Electronic Transport Properties

2020 ◽  
Vol 2 (2) ◽  
pp. 491-498 ◽  
Author(s):  
Tong Li ◽  
Yanhao Xu ◽  
Zhaowei Zhang ◽  
Zhuoxi Liang ◽  
Omololu Odunmbaku ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Transport Properties ◽  
Electronic Transport ◽  
Self Assembly ◽  
Electronic Transport Properties

Ab-initio calculations on the structural and electronic transport properties of five-atom GaN clusters

2019 ◽  
Vol 33 (29) ◽  
pp. 1950347 ◽  
Author(s):  
Xiao-Chong Liang ◽  
Xiao-Jiang Long ◽  
Lin Zhang ◽  
Jun Zhu
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Differential Resistance ◽  
Pso Algorithm ◽  
Binding Energies ◽  
Functional Theory ◽  
Swarm Optimization ◽  
Electronic Transport Properties ◽  
Stable Structures

The structural and electronic transport properties of [Formula: see text] clusters are studied based on density functional theory (DFT). Their most stable structures are proved to be planar by the particle swarm optimization (PSO) algorithm, and have decreasing binding energies with the increasing number of Ga atom in clusters. The electronic transport properties of these clusters connected with two Al(1 0 0) electrodes are calculated by combining nonequilibrium Green’s-function (NEGF) with DFT. Most of them have an equilibrium conductance of above [Formula: see text], except for [Formula: see text]. Negative differential resistance (NDR) phenomenon of different level is observed in their I–V curves in bias ranges of from [Formula: see text] to [Formula: see text] V and from 0.7 to 1.1 V.

scholarly journals Length-Dependent Electronic Transport Properties of the ZnO Nanorod

Micromachines ◽  
2018 ◽  
Vol 10 (1) ◽  
pp. 26
Author(s):  
Baorui Huang ◽  
Fuchun Zhang ◽  
Yanning Yang ◽  
Zhiyong Zhang
Keyword(s):  
Transport Properties ◽  
Bias Voltage ◽  
Electronic Transport ◽  
Density Functional ◽  
Interface State ◽  
Zno Nanorod ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Integrated Devices ◽  
Potential Applications

The two-probe device of nanorod-coupled gold electrodes is constructed based on the triangular zinc oxide (ZnO) nanorod. The length-dependent electronic transport properties of the ZnO nanorod was studied by density functional theory (DFT) with the non-equilibrium Green’s function (NEGF). Our results show that the current of devices decreases with increasing length of the ZnO nanorod at the same bias voltage. Metal-like behavior for the short nanorod was observed under small bias voltage due to the interface state between gold and the ZnO nanorod. However, the influence of the interface on the device was negligible under the condition that the length of the ZnO nanorod increases. Moreover, the rectification behavior was observed for the longer ZnO nanorod, which was analyzed from the transmission spectra and molecular-projected self-consistent Hamiltonian (MPSH) states. Our results indicate that the ZnO nanorod would have potential applications in electronic-integrated devices.

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