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

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.

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.510.33 ◽

2014 ◽

Vol 510 ◽

pp. 33-38 ◽

Cited By ~ 1

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.

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Structural and electronic properties of ZnO: A first-principles density-functional theory study within LDA(GGA) and LDA(GGA)+U methods

Solid State Communications ◽

10.1016/j.ssc.2020.114166 ◽

2021 ◽

Vol 325 ◽

pp. 114166

Author(s):

V.N. Jafarova ◽

G.S. Orudzhev

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Electronic Properties

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06684b ◽

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...

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First-Principles Studies on the Structural and Electronic Properties of As Clusters

Materials ◽

10.3390/ma11091596 ◽

2018 ◽

Vol 11 (9) ◽

pp. 1596 ◽

Cited By ~ 3

Author(s):

Jialin Yan ◽

Jingjing Xia ◽

Qinfang Zhang ◽

Binwen Zhang ◽

Baolin Wang

Keyword(s):

Genetic Algorithm ◽

Density Functional Theory ◽

Binding Energy ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Size Dependent ◽

Structural And Electronic Properties ◽

Homo Lumo

Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n ≥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

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

International Journal of Modern Physics C ◽

10.1142/s0129183116500352 ◽

2016 ◽

Vol 27 (03) ◽

pp. 1650035 ◽

Cited By ~ 4

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.

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AB INITIO DENSITY FUNCTIONAL THEORY INVESTIGATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZnO BUNDLES

Modern Physics Letters B ◽

10.1142/s0217984910025437 ◽

2010 ◽

Vol 24 (31) ◽

pp. 2997-3003 ◽

Cited By ~ 1

Author(s):

ALI FATHALIAN ◽

ROSTAM MORADIAN ◽

SHAHDOKHT SOHRABI SANI

Keyword(s):

Density Functional Theory ◽

Zinc Oxide ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Energy Gap ◽

Metallic Behavior ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Nanotube Bundle

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (9, 0), zinc oxide zigzag nanotube ( ZnOZNT ) bundle. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of ZnONT bundle are demonstrated. Our results show that the inter-tube coupling leads to disappearance of the energy gap in semiconducting nanotube. We found that (9, 0) zigzag nanotube bundle has a metallic behavior.

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Ni-doping effects on the c-BN structural and electronic properties from density functional theory calculations

Journal of Physics Conference Series ◽

10.1088/1742-6596/1951/1/012010 ◽

2021 ◽

Vol 1951 (1) ◽

pp. 012010

Author(s):

M R Ramadhan ◽

M Z Piliang

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Ni Doping ◽

Functional Theory ◽

Doping Effects ◽

Structural And Electronic Properties

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Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05642a ◽

2021 ◽

Author(s):

Wei-Feng Xie ◽

Hao-Ran Zhu ◽

Shi-Hao Wei

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Inverse Design ◽

Functional Theory ◽

First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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