Stability, edges passivate effect, electronic and transport properties of POPGraphene nanoribbons

2020 ◽  
Author(s):  
Elder A. V. Mota ◽  
Mayra Moura-Moreira ◽  
Marcelo R. S. Siqueira ◽  
Carlos A. B. Silva Jr ◽  
Jordan del Nero
Keyword(s):  
Transport Properties ◽  
Energy Barrier ◽  
Unit Cell ◽  
Metallic Behavior ◽  
Carbon Allotrope

POPGraphene is a theoretically predicted 2D carbon allotrope which presents a unit cell with 5-8-5 carbon rings. It presents a metallic behavior and has a low diffusion energy barrier, which...

Printable Single-Unit-Cell-Thick Transparent Zinc-Doped Indium Oxides with Efficient Electron Transport Properties

ACS Nano ◽  
2021 ◽  
Author(s):  
Azmira Jannat ◽  
Nitu Syed ◽  
Kai Xu ◽  
Md. Ataur Rahman ◽  
Md. Mehdi Masud Talukder ◽  
...  
Keyword(s):  
Electron Transport ◽  
Transport Properties ◽  
Single Unit ◽  
Unit Cell ◽  
Electron Transport Properties ◽  
Indium Oxides

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.

Magnetic and transport properties of the giant-unit-cell Al3.26Mg2 complex metallic alloy

2007 ◽  
Vol 15 (10) ◽  
pp. 1367-1376 ◽  
Author(s):  
J. Dolinšek ◽  
T. Apih ◽  
P. Jeglič ◽  
I. Smiljanić ◽  
A. Bilušić ◽  
...  
Keyword(s):  
Transport Properties ◽  
Unit Cell ◽  
Metallic Alloy

DFT study of structural, elastic, electronic, magnetic, thermal and transport properties of new multifunctional NiVSn half-Heusler for spintronic and thermoelectric applications

2021 ◽  
pp. 2150202
Author(s):  
Y. Bouldiab ◽  
S. terkhi ◽  
Z. Aziz ◽  
F. Bendahma ◽  
M. A. Bennani ◽  
...  
Keyword(s):  
Transport Properties ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Extreme Temperature ◽  
Ferromagnetic State ◽  
Debye Model ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Half Metallic ◽  
High Seebeck Coefficient

In this work, the first-principles density functional calculations of the structural, elastic, electronic, magnetic, thermal and thermoelectric properties of NiVSn half-Heusler compound are carried out. The exchange and correlation potential are treated by using Generalized Gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE), GGA plus Tran–Blaha-modified Becke–Johnson (mBJ-GGA) approach and mBJ-GGA+U where U is the Hubbard on-site Coulomb interaction correction (mBJ-GGA+U). Structural calculations revealed that NiVSn is stable in type 1 structure ferromagnetic state. Elastic properties show that our compound is mechanically stable, ductile and anisotropic. The results of the band structures and density of states display a half metallic behavior of NiVSn with an indirect bandgap of 0.476, 0.508 and 0.845 eV by using GGA-PBE, mBJ-GGA, and mBJ-GGA+U, respectively. The total magnetic moment calculated is integer of 1 [Formula: see text]B confirming a half metallic behavior of NiVSn and follows the well-known Slater–Pauling rule ([Formula: see text]); therefore, the studied compound is suitable for application in spintronic fields. The thermodynamic properties such as bulk modulus, the heat capacity, the Debye temperature, and the thermal expansion coefficient are investigated using quasi-harmonic Debye model (QHDM). The thermal results show that NiVSn can be applied in extreme temperature and pressure conditions. The thermoelectric properties are studied employing the BoltzTrap code. The calculated transport properties are very interesting for the spin-down channel with high electrical conductivity, high Seebeck coefficient, and figure of merit value approaching unity. As a result, the half-Heusler alloy NiVSn is a promoter for conventional thermoelectric materials.

Thermoelectric transport properties of pristine and Na-doped SnSe1−xTex polycrystals

2015 ◽  
Vol 17 (44) ◽  
pp. 30102-30109 ◽  
Author(s):  
Tian-Ran Wei ◽  
Chao-Feng Wu ◽  
Xiaozhi Zhang ◽  
Qing Tan ◽  
Li Sun ◽  
...  
Keyword(s):  
Transport Properties ◽  
Solid Solutions ◽  
Energy Barrier ◽  
Carrier Transport ◽  
Thermoelectric Transport ◽  
Thermoelectric Transport Properties ◽  
Thermal Conductivities

Pristine and Na-doped SnSe1−xTex solid solutions exhibit reduced thermal conductivities yielding ZTmax = 0.72 with energy barrier scattering in the carrier transport.

scholarly journals Biphenylene network: A nonbenzenoid carbon allotrope

Science ◽  
2021 ◽  
Vol 372 (6544) ◽  
pp. 852-856
Author(s):  
Qitang Fan ◽  
Linghao Yan ◽  
Matthias W. Tripp ◽  
Ondřej Krejčí ◽  
Stavrina Dimosthenous ◽  
...  
Keyword(s):  
Transport Properties ◽  
Scanning Probe ◽  
Bottom Up ◽  
Carbon Allotrope ◽  
Carbon Allotropes

The quest for planar sp2-hybridized carbon allotropes other than graphene, such as graphenylene and biphenylene networks, has stimulated substantial research efforts because of the materials’ predicted mechanical, electronic, and transport properties. However, their syntheses remain challenging given the lack of reliable protocols for generating nonhexagonal rings during the in-plane tiling of carbon atoms. We report the bottom-up growth of an ultraflat biphenylene network with periodically arranged four-, six-, and eight-membered rings of sp2-hybridized carbon atoms through an on-surface interpolymer dehydrofluorination (HF-zipping) reaction. The characterization of this biphenylene network by scanning probe methods reveals that it is metallic rather than a dielectric. We expect the interpolymer HF-zipping method to complement the toolbox for the synthesis of other nonbenzenoid carbon allotropes.

scholarly journals Insight into metallic behavior in epitaxial half-metallic NiCo2O4 films

RSC Advances ◽  
2017 ◽  
Vol 7 (57) ◽  
pp. 36026-36033 ◽  
Author(s):  
Kaiqi Zhang ◽  
Congmian Zhen ◽  
Wengang Wei ◽  
Wenzhe Guo ◽  
Guide Tang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Cation Distribution ◽  
Optoelectronic Materials ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Practical Applications ◽  
Electronic Transport Properties ◽  
Insight Into

Understanding the cation distribution and electronic transport properties of half-metallic NiCo2O4 (NCO) films is crucial to advancing their practical applications in optoelectronic materials.

The transport properties in graphene/single-unit-cell cuprates van der Waals heterostructure

2019 ◽  
Vol 32 (8) ◽  
pp. 085007 ◽  
Author(s):  
Yufeng Wu ◽  
Hong Xiao ◽  
Qiao Li ◽  
Xiaojiang Li ◽  
Zhuojun Li ◽  
...  
Keyword(s):  
Transport Properties ◽  
Single Unit ◽  
Van Der Waals ◽  
Unit Cell ◽  
Van Der Waals Heterostructure

Half-metallic behavior in ruthenium-cyclopentadienyl organometallic sandwich molecules

2019 ◽  
Vol 21 (40) ◽  
pp. 22475-22481 ◽  
Author(s):  
Roghayeh Farzadi ◽  
Hossain Milani Moghaddam
Keyword(s):  
Transport Properties ◽  
Spin Transport ◽  
Gold Electrodes ◽  
Metallic Behavior ◽  
Half Metallic ◽  
One Dimensional

We have theoretically investigated spin transport properties of one-dimensional ruthenium-cyclopentadienyl sandwich molecules, Run(Cp)n+1, between two gold electrodes.

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