Formation of defects and their effects on hydride ion transport properties in a series of K2NiF4-type oxyhydrides

2018 ◽  
Vol 6 (4) ◽  
pp. 1454-1461 ◽  
Author(s):  
Xin Liu ◽  
Tor Svendsen Bjørheim ◽  
Reidar Haugsrud
Keyword(s):  
Ion Transport ◽  
Transport Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Ion Migration ◽  
Hydride Ion

We explore formation and stability of defects, and the hydride ion migration mechanisms in K2NiF4-type oxyhydrides by 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.

First principles calculations on order and disorder in La2Ce2O7 and Nd2Ce2O7

2020 ◽  
Vol 22 (25) ◽  
pp. 13930-13941
Author(s):  
Liv-Elisif Kalland ◽  
Chris E. Mohn
Keyword(s):  
Ion Transport ◽  
First Principles ◽  
Local Structure ◽  
First Principles Calculations ◽  
Order And Disorder

Intimacy between collective ion transport and local structure is a key to understanding poorly understood Ln2Ce2O7 to design future SOFCs.

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.

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