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

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.

Spin-dependent metallic properties of a functionalized MoS2 monolayer

RSC Advances ◽  
2016 ◽  
Vol 6 (45) ◽  
pp. 38499-38504 ◽  
Author(s):  
Munish Sharma ◽  
G. C. Loh ◽  
Gaoxue Wang ◽  
Ravindra Pandey ◽  
Shashi P. Karna ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Atomic Wires ◽  
Mos2 Monolayer

Stability and electronic properties of a two-dimensional MoS2 monolayer functionalized with atomic wires of Fe and Co are investigated using density functional theory.

scholarly journals Structure and stability of two dimensional phosphorene with O or NH functionalization

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48017-48021 ◽  
Author(s):  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Structure And Stability ◽  
Single Side ◽  
The Stability

We investigate the stability and electronic properties of oxy- (O) or imine- (NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations.

scholarly journals BxCyNz hybrid graphenylene: stability and electronic properties

RSC Advances ◽  
2018 ◽  
Vol 8 (44) ◽  
pp. 24847-24856 ◽  
Author(s):  
A. Freitas ◽  
L. D. Machado ◽  
C. G. Bezerra ◽  
R. M. Tromer ◽  
L. F. C. Pereira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Carbon And Nitrogen ◽  
The Stability ◽  
Boron Carbon

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.

scholarly journals Electronic properties of several two dimensional halides from ab initio calculations

2019 ◽  
Vol 10 ◽  
pp. 823-832 ◽  
Author(s):  
Mohamed Barhoumi ◽  
Ali Abboud ◽  
Lamjed Debbichi ◽  
Moncef Said ◽  
Torbjörn Björkman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Phonon Spectra

Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition.

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.

Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC

2014 ◽  
Vol 16 (39) ◽  
pp. 21473-21485 ◽  
Author(s):  
Narjes Ansari ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
Functional Theory ◽  
Doping Effects ◽  
Line Defects

Effects on the atomic structure and electronic properties of two-dimensional graphene (G) and h-BN sheets related to the coexistence of dopants and defects are investigated by using density functional theory based methods.

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