First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

2016 ◽  
Vol 27 (03) ◽  
pp. 1650035 ◽  
Author(s):  
Rezek Mohammad ◽  
Şenay Katırcıoğlu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Quantum Size ◽  
Zinc Blende ◽  
Structural And Electronic Properties

Structural stability and electronic properties of GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) nanowires (NWs) in zinc-blende (ZB) ([Formula: see text] diameter [Formula: see text][Formula: see text]Å) and wurtzite (WZ) ([Formula: see text][Formula: see text]Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs ([Formula: see text]) and GaP ([Formula: see text]) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs[Formula: see text]P[Formula: see text] alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size effect is clearly demonstrated for all GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with [Formula: see text] diameter [Formula: see text][Formula: see text]Å and [Formula: see text][Formula: see text]Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs[Formula: see text]P[Formula: see text] NWs proportional to the x values around 0.25, 0.50 and 0.75.

scholarly journals Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation

2021 ◽  
Author(s):  
Enesio Marinho Jr ◽  
Pedro Alves da Silva Autreto
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Large Family ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Potential Applications

Graphene-based materials (GBMs) are a large family of materials that have attracted great interest due to potential applications. In this work, we applied first-principles calculations based on density functional theory...

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 HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms: A First Principles Study

Catalysts ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 94
Author(s):  
Mailing Berwanger ◽  
Rajeev Ahuja ◽  
Paulo Cesar Piquini
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Species ◽  
First Principles ◽  
Density Functional ◽  
2D Materials ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Localized Levels

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS 2 and TiS 2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS 2 monolayer remains a semiconductor while TiS 2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species.

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.

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

STRUCTURAL AND ELECTRONIC EVOLUTION FROM SiC SHEET TO SILICENE

2013 ◽  
Vol 27 (32) ◽  
pp. 1350188 ◽  
Author(s):  
G. LIU ◽  
M. S. WU ◽  
C. Y. OUYANG ◽  
B. XU
Keyword(s):  
Density Functional Theory ◽  
Fermi Level ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Band Gaps ◽  
Functional Theory ◽  
Orbital Contribution ◽  
Structural And Electronic Properties ◽  
Substitution Ratio

The evolution of the structural and electronic properties from SiC sheet to silicene is studied by using first-principles density functional theory. It is found that the planar configurations of the Si – C monolayer systems are basically kept except for the increase of the buckling of the planar structure when the substitution ratio of Si increases. Band gaps of the Si – C monolayer system decrease gradually when the substitution ratio of Si atoms ranges from 0% to 100%. The energy and type of the band gaps are closely related with the substitution ratio of Si atoms and the Si – C order. Further analysis of density of states reveals the orbital contribution of Si and C atoms near the Fermi level. The discussion of the electronic evolution from SiC sheet to silicene would widen the application of the Si – C monolayer systems in the optoelectronic field in the future nanotechnology.

scholarly journals Hydrogenated derivatives of hexacoordinated metallic Cu2Si monolayer

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39976-39982 ◽  
Author(s):  
E. Unsal ◽  
F. Iyikanat ◽  
H. Sahin ◽  
R. T. Senger
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Surface Functionalization ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Derivatives Of

Herein, we carried out first-principles calculations based on density functional theory to investigate the effects of surface functionalization with hydrogen atoms on structural, dynamical and electronic properties of Cu2Si monolayer.

scholarly journals First-principles calculations of structural and electronics properties of YInN alloy

DYNA ◽  
2021 ◽  
Vol 88 (217) ◽  
pp. 50-57
Author(s):  
Gladys Patricia Abdel Rahim Garzón ◽  
Jairo Arbey Rodriguez Martinez ◽  
María Guadalupe Moreno Armenta ◽  
Miguel Espitia Rico
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Stable Phase ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Technical Data ◽  
Structural And Electronic Properties ◽  
Semiconductor Behavior

We study the structural and electronic properties of YxIn1-xN in the concentrations x = 0, ¼, ½, ¾, and 1 in the B1, B2, B3 and B4 structures using density functional theory (DFT). The calculations show that for Y0.75In0.25N, the B1 structure is the most favorable energetically. It was determined that between  in the  supercell, the most energetically stable structure is the B3 phase. Additionally, between  concentrations x of Yttrium, the compound is most energetically favorable in the B4 phase. Technical data that are in agreement were recently reported by other authors. Finally, between 0.12 , the most stable phase is B1. Additionally, there is no phase transition between the four structures considered. The DOS and band structure show that Y0.75In0.25N in the B1 and B3 phases exhibits semiconductor behavior, with a direct gap of ~0.6 eV and ~0.7 eV, respectively while Y0.75In0.25N in the B4 phase has an indirect one of ~0.8 eV.

First-Principles Calculations on Resistance and Electronic Properties of H2 Adsorption on CoO-SnO2 Heterojunction Surface

2021 ◽  
Author(s):  
Xia Yun He ◽  
Jing Li ◽  
Lin Tao ◽  
Shuai Nie ◽  
Timing Fang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Metal Oxides ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Pure Metal ◽  
First Principles Calculations ◽  
Functional Theory ◽  
H2 Adsorption

Compared with pure metal oxides, heterojunction greatly changes the response to gas by the synergistic effect of interface. In this work, density functional theory was used to reveal the adsorption...

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