Strain effect on the electronic and transport properties of monolayer hybrid zigzag graphene nanoribbon formed with graphane and fluorographane: Insight from first-principles calculations

2020 ◽  
Vol 755 ◽  
pp. 137815
Author(s):  
Nam-Chol Ri ◽  
Jong-Chol Kim ◽  
Ju-Hyok Wi ◽  
Su-Il Ri
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Graphene Nanoribbon ◽  
Strain Effect ◽  
First Principles Calculations

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

scholarly journals Electron and phonon transport properties of layered Bi2O2Se and Bi2O2Te from first-principles calculations

2018 ◽  
Vol 20 (12) ◽  
pp. 123014 ◽  
Author(s):  
Cong Wang ◽  
Guangqian Ding ◽  
Xuming Wu ◽  
Shasha Wei ◽  
Guoying Gao
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Phonon Transport ◽  
First Principles Calculations

Influence of the interface structure and strain on the rectification performance of lateral MoS2/graphene heterostructure devices

2022 ◽  
Author(s):  
Shun Song ◽  
Jian Gong ◽  
Xiangwei Jiang ◽  
Shenyuan Yang
Keyword(s):  
Transport Properties ◽  
Quantum Transport ◽  
First Principles ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Heterostructure Devices

We systematically study the influence of interface configuration and strain on the electronic and transport properties of lateral MoS2/graphene heterostructures by first-principles calculations and quantum transport simulations.

scholarly journals Symmetry-Dependent Spin Transport Properties and Spin-Filter Effects in Zigzag-Edged Germanene Nanoribbons

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Can Cao ◽  
Mengqiu Long ◽  
Xiancheng Mao
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Mirror Plane ◽  
First Principles Calculations ◽  
Spin Filter ◽  
Linear Current ◽  
Current Voltage ◽  
Resistance State ◽  
Parallel Configuration ◽  
Dependent Transport

We performed the first-principles calculations to investigate the spin-dependent electronic transport properties of zigzag-edged germanium nanoribbons (ZGeNRs). We choose of ZGeNRs with odd and even widths of 5 and 6, and the symmetry-dependent transport properties have been found, although theσmirror plane is absent in ZGeNRs. Furthermore, even-Nand odd-NZGeNRs have very different current-voltage relationships. We find that the even 6-ZGeNR shows a dual spin-filter effect in antiparallel (AP) magnetism configuration, but the odd 5-ZGeNR behaves as conventional conductors with linear current-voltage dependence. It is found that when the two electrodes are in parallel configuration, the 6-ZGeNR system is in a low resistance state, while it can switch to a much higher resistance state when the electrodes are in AP configuration, and the magnetoresistance of 270% can be observed.

Theoretical Considerations for Finding New Thermoelectric Materials

2001 ◽  
Vol 691 ◽  
Author(s):  
David J. Singh
Keyword(s):  
Transport Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Theoretical Considerations

ABSTRACTThis paper reviews the connections between the transport properties underlying the thermoelectric performance of a material and microscopic quantities, particularly as they may be obtained from first principles calculations. These are illustrated using examples from work on skutterudites. The results are used to suggest yet to be explored avenues for achieving higher thermoelectric performance within this class of materials.

First-principles Study of Bias Effect on Magnetoresistance of Fe/MgO/Fe Tunnel Junctions

2013 ◽  
Vol 1577 ◽  
Author(s):  
Ning Deng ◽  
Hongguang Cheng
Keyword(s):  
Energy Level ◽  
Transport Properties ◽  
Bias Voltage ◽  
First Principles ◽  
Tunnel Junctions ◽  
First Principles Calculations ◽  
Bias Effect ◽  
High Bias Voltage ◽  
Interfacial States ◽  
High Bias

ABSTRACTWe studied the transport properties of the Fe/MgO/Fe and Fe/Ag/MgO/Ag/Fe magnetic tunnel junctions (MTJs) with 13-layer MgO barrier under bias voltage based on first-principles calculations. Our results showed that two features determine the TMR value decreases with bias of Fe/MgO/Fe MTJ: (1) interfacial states lying at 1.06 eV in spin down channel (2) the energy level of the spin down Δ1 band of the Fe electrode. Our results showed that an inserted Ag mono-layer at Fe/MgO interface can remarkably improve the TMR effect at a high bias voltage.

The electronic transport properties of zigzag silicene nanoribbon slices with edge hydrogenation and oxidation

2016 ◽  
Vol 18 (16) ◽  
pp. 11513-11519 ◽  
Author(s):  
Dongqing Zou ◽  
Wenkai Zhao ◽  
Changfeng Fang ◽  
Bin Cui ◽  
Desheng Liu
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic Transport Properties

First principles calculations were carried out to investigate the electronic transport properties of H or H2 edge-hydrogenated zigzag silicene nanoribbon (ZSiNR) slices, as well as OH or O edge-oxidized ZSiNR slices connected with H-terminated ZSiNR electrodes.

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