FIRST-PRINCIPLES CALCULATIONS OF ELECTRON AND PHONON TRANSPORT PROPERTIES IN SINGLE CRYSTALS

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).

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First-principles calculations to investigate electronic structure and transport properties of CrC monolayers: A new horizon for spintronic application

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115379 ◽

2021 ◽

Vol 272 ◽

pp. 115379

Author(s):

Atish Ghosh ◽

Moumita Kar ◽

Chiranjib Majumder ◽

Pranab Sarkar

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

First Principles Calculations ◽

Spintronic Application

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04502d ◽

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.

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

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137815 ◽

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

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(Invited) Probing Electronic Transport Properties in Two-Dimensional Materials Using First Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2020-01502765mtgabs ◽

2020 ◽

Vol MA2020-01 (50) ◽

pp. 2765-2765

Author(s):

Marcelo A. Kuroda

Keyword(s):

Transport Properties ◽

Electronic Transport ◽

First Principles ◽

Two Dimensional ◽

First Principles Calculations ◽

Electronic Transport Properties ◽

Two Dimensional Materials

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

Journal of Nanomaterials ◽

10.1155/2015/810659 ◽

2015 ◽

Vol 2015 ◽

pp. 1-10 ◽

Cited By ~ 3

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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Properties of Iron Atoms at Grain Boundaries in Fe and Fe72Al28

MRS Proceedings ◽

10.1557/proc-527-273 ◽

1998 ◽

Vol 527 ◽

Cited By ~ 3

Author(s):

O. Schneeweiss ◽

I. Turek ◽

J. Čermák ◽

P. Lejček

Keyword(s):

Grain Boundary ◽

Grain Boundaries ◽

Single Crystals ◽

First Principles ◽

Magnetic Moments ◽

Emission Mössbauer Spectroscopy ◽

First Principles Calculations ◽

Hyperfine Parameters ◽

Impurity Atoms ◽

Atomic Spacing

ABSTRACTLocation of diffused 57Co atoms in single crystals, bicrystals and polycrystals of pure iron and Fe72Al28alloy were investigated by means of emission Mössbauer spectroscopy. To interpret the results, first principles calculations of iron atom magnetic moments and hyper-fine field were carried out. From comparison of M6ssbauer spectra of single crystals with those of bicrystals and polycrystals, an information about grain boundary positions occupied by diffusing atoms is obtained. It is shown that about 5% of the diffusing atoms at the {112} grain boundary of iron are located at the positions either having impurity atoms in the nearest neighbourhood or characterized by larger atomic spacing in comparison with the bulk. In the Fe72Al28 a dominating portion of diffusing atoms have different surrounding than in grain volume. An enrichment of grain boundaries by aluminum could explain their hyperfine parameters.

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