Electronic properties of porous graphene, α-graphyne, graphene-like, and graphyne-like BN sheets

2016 ◽  
Vol 94 (3) ◽  
pp. 305-309 ◽  
Author(s):  
Roya Majidi
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Nanoelectronic Devices ◽  
Porous Graphene ◽  
Semiconducting Properties

We have used density functional theory to investigate the electronic properties of two-dimensional porous sheets. The porous C and BN sheets based on graphene and α-graphyne are studied. It is found that the porous graphene is an insulator while porous α-graphyne has semiconducting properties. By substitution of C atoms by B and N atoms, the band gap becomes larger. The porous graphene-like and porous graphyne-like BN sheets show insulating behaviors. The nonzero band gap of these porous C and BN sheets may provide an opportunity to use them in nanoelectronic devices.

Band gap modulation of graphyne via chemical functionalization: a density functional theory study

2016 ◽  
Vol 94 (3) ◽  
pp. 229-233 ◽  
Author(s):  
R. Majidi
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Binding Energies ◽  
Functional Theory ◽  
Chemical Functionalization ◽  
Semiconducting Properties ◽  
Structural And Electronic Properties ◽  
And Control

The structural and electronic properties of functionalized graphyne were studied by using density functional theory. Different concentrations of CCl2 molecules were added to α-graphyne and β-graphyne sheets. The high binding energies indicated the strong adsorption of CCl2 molecules on graphyne sheets. It was found that functionalization with CCl2 molecules can open a band gap in graphyne and functionalized graphyne sheets showing semiconducting properties. The band gap of graphyne was dependent on the concentration of adsorbed CCl2 molecules. Our results indicated that chemical functionalization of graphyne with CCl2 groups could be an effective method to modify and control the electronic properties of graphyne.

Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering

2020 ◽  
Vol 22 (6) ◽  
pp. 3520-3526 ◽  
Author(s):  
Erik F. Procopio ◽  
Renan N. Pedrosa ◽  
Fábio A. L. de Souza ◽  
Wendel S. Paz ◽  
Wanderlã L. Scopel
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Band Gap Engineering

In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2Se3 by means of density functional theory (DFT) calculations.

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

scholarly journals Effect of BN nanodots on the electronic properties of α- and β-graphyne sheets: a density functional theory study

2019 ◽  
Vol 13 (4) ◽  
pp. 357-364
Author(s):  
R. Majidi ◽  
H. Eftekhari ◽  
H. Bayat ◽  
Kh. Rahmani ◽  
A. M. Khairogli
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gaps ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nanoelectronic Devices ◽  
Hexagonal Shape ◽  
Structural And Electronic Properties ◽  
Cohesive Energies

Abstract The effect of BN nanodots with hexagonal shape on the electronic properties of α- and β-graphyne sheets is investigated. The structural and electronic properties of α- and β-graphyne sheets doped with BN nanodots are studied by using density functional theory. The cohesive energies of the systems indicate all considered structures are thermally stable. It is found that hexagonal BN nanodots can effectively open the band gap in α- and β-graphyne sheets. It means BN nanodots change α- and β-graphyne sheets from semimetal to semiconductor. The BN nanodots with different sizes are considered. It is found that band gaps of the studied α- and β-graphyne sheets doped with BN nanodots increase with the increase in the size of BN nanodots. Hence, α- and β-graphyne sheets doped with BN nanodots are promising materials for use in nanoelectronic devices based on semiconductors.

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

Electronic properties of two-dimensional IV–V group materials from density functional theory

2019 ◽  
Vol 496 ◽  
pp. 143730 ◽  
Author(s):  
Zhimi Li ◽  
Yuanpeng Yao ◽  
Tianyu Wang ◽  
Kun Lu ◽  
Ping Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory

Can inorganic salts tune electronic properties of graphene quantum dots?

2015 ◽  
Vol 17 (26) ◽  
pp. 17413-17420 ◽  
Author(s):  
Guilherme Colherinhas ◽  
Eudes Eterno Fileti ◽  
Vitaly V. Chaban
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Inorganic Salts ◽  
Ionic Clusters ◽  
Functional Theory ◽  
Free Ions

In this work, we apply density functional theory to study the effect of neutral ionic clusters adsorbed on the GQD surface. We conclude that both the HOMO and the LUMO of GQDs are very sensitive to the presence of ions and to their distance from the GQD surface. However, the alteration of the band gap itself is modest, as opposed to the case of free ions (recent reports). Our work fosters progress in modulating electronic properties of nanoscale carbonaceous materials.

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

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