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

AbstractElectronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

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First-principles calculations of the electronic structure of fluorite-type crystals (CaF2, BaF2, SrF2, and PbF2) containing Frenkel defects. Analysis of optical and transport properties

Physics of the Solid State ◽

10.1134/1.1130692 ◽

1998 ◽

Vol 40 (11) ◽

pp. 1827-1832 ◽

Cited By ~ 2

Author(s):

V. P. Zhukov ◽

V. M. Zainullina

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

First Principles Calculations ◽

Frenkel Defects ◽

Fluorite Type ◽

Defects Analysis

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Strain-tunable electronic structure and anisotropic transport properties in Janus MoSSe and g-SiC van der Waals heterostructure

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00483b ◽

2021 ◽

Author(s):

Yuliang Liu ◽

Wenkai Zhao ◽

Ying Shi ◽

Chuan-Lu Yang

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Calculations ◽

Van Der Waals Heterostructures ◽

Van Der Waals Heterostructure ◽

Anisotropic Transport ◽

Optoelectronic Applications

The van der Waals heterostructures (vdWHs) create a multi-purpose platform to design unique structures for efficient photovoltaic and optoelectronic applications. In this paper, on the basis of the first-principles calculations,...

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The electronic structure, mechanical flexibility and carrier mobility of black arsenic–phosphorus monolayers: a first principles study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00047a ◽

2016 ◽

Vol 18 (14) ◽

pp. 9779-9787 ◽

Cited By ~ 14

Author(s):

Jie Sun ◽

Na Lin ◽

Hao Ren ◽

Cheng Tang ◽

Letao Yang ◽

...

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

Carrier Mobility ◽

First Principles Calculations ◽

Layered Semiconductors ◽

First Principles Study

First principles calculations are performed to systematically study the structure, mechanical, electrical, and transport properties of the new artificial layered semiconductors-black arsenic–phosphorus (b-AsP).

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Evidence of a graphene-like Sn-sheet on a Au(111) substrate: electronic structure and transport properties from first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp04861j ◽

2015 ◽

Vol 17 (10) ◽

pp. 6705-6712 ◽

Cited By ~ 27

Author(s):

Sandeep Nigam ◽

Sanjeev Gupta ◽

Douglas Banyai ◽

Ravindra Pandey ◽

Chiranjib Majumder

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

Hexagonal Lattice ◽

Free State ◽

First Principles Calculations ◽

Planar Graphene

A monolayer of tin atoms, which favors a buckled structure in the free state, is stabilized into a planar graphene-like structure on the gold support. The calculated STM pattern of the supported tin layer shows characteristics of the hexagonal lattice.

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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Improvement of the electronic and transport properties of hybrid bilayer armchair graphene nanoribbon by chemical derivation and out-layer strain: A first principles calculations

Diamond and Related Materials ◽

10.1016/j.diamond.2021.108282 ◽

2021 ◽

Vol 114 ◽

pp. 108282

Author(s):

Nam-Chol Ri ◽

Jong-Chol Kim ◽

Su-Il Ri

Keyword(s):

Transport Properties ◽

First Principles ◽

Graphene Nanoribbon ◽

First Principles Calculations ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

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).

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