A study of size-dependent properties of MoS2 monolayer nanoflakes using density-functional theory

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

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Spin-dependent metallic properties of a functionalized MoS2 monolayer

RSC Advances ◽

10.1039/c6ra06083h ◽

2016 ◽

Vol 6 (45) ◽

pp. 38499-38504 ◽

Cited By ~ 4

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.

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Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS2 nanotubes

Nanoscale Advances ◽

10.1039/d1na00441g ◽

2021 ◽

Author(s):

Charlie Ruffman ◽

James Thomas Alan Gilmour ◽

Anna L. Garden

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Hydrogen Evolution ◽

Density Functional ◽

Hydrogen Adsorption ◽

Density Functional Theory Calculations ◽

Free Energies ◽

Functional Theory ◽

Size Dependent ◽

First Time

The thermodynamics of hydrogen evolution on MoS2 nanotubes is studied for the first time using periodic density functional theory calculations to obtain hydrogen adsorption free energies (ΔGH ads) on pristine...

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Co-embedded sulfur vacant MoS2 monolayer as a promising catalyst for formaldehyde oxidation: a theoretical evaluation

New Journal of Chemistry ◽

10.1039/d1nj02869c ◽

2021 ◽

Author(s):

Thanadol Jitwatanasirikul ◽

Thanthip Roongcharoen ◽

Chirawat Chitpakdee ◽

Siriporn Jungsuttiwong ◽

Preeyaporn Poldorn ◽

...

Keyword(s):

Density Functional Theory ◽

Catalytic Oxidation ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Theoretical Evaluation ◽

Functional Theory ◽

Mos2 Monolayer ◽

The Density Functional Theory ◽

Formaldehyde Oxidation ◽

Complete Catalytic Oxidation

In this work, we theoretically evaluated the complete catalytic oxidation of formaldehyde (HCHO) catalyzed by a Cobalt embedded sulfur vacant MoS2 (Co_Sv-MoS2) monolayer. The density functional theory calculations demonstrate that...

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Structure and electronic properties of GaN tubelike clusters and single-walled GaN nanotubes

International Journal of Modern Physics B ◽

10.1142/s0217979215501167 ◽

2015 ◽

Vol 29 (17) ◽

pp. 1550116 ◽

Cited By ~ 5

Author(s):

Liren Liu ◽

Yanbo Zou ◽

Hengjiang Zhu

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Electronic Properties ◽

Molecular Orbital ◽

Density Functional ◽

Frontier Molecular Orbital ◽

Structural Units ◽

Functional Theory ◽

Size Dependent ◽

Molecular Orbital Surfaces

Extensive studies of the geometric structures, stabilities and electronic properties of gallium nitride (GaN)n tubelike clusters and single-walled GaN nanotubes (GaNNTs) were carried out using density-functional theory (DFT) calculations. A family of stable tubelike structures with Ga–N alternating arrangement was observed when n≥8 and their structural units (four-membered rings (4MRs) and six-membered rings (6MRs)) obey the general developing formula. The size-dependent properties of the frontier molecular orbital surfaces explain why the long and stable tubelike clusters can be obtained successfully. They also illustrate the reason why GaNNTs can be synthesized experimentally. Our results also reveal that the single-walled GaNNTs, which as semiconductors with a large bandgap, can be prepared by using the proper assembly of tubelike clusters.

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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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