First-principles study of transition-metal atoms adsorption on MoS2 monolayer

Wang, Yanzong; Wang, Baolin; Huang, Rui; Gao, Bin; Kong, Fanjie; Zhang, Qinfang

doi:10.1016/j.physe.2014.06.017

Cited by 97 publications

(72 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[31] are inconsistent with those given in Refs. [29,32]. These divergences may be associated with the different initial heights set for the TM atoms in the structural optimization calculations since our calculations show that the final states strongly depend on the initial height set.…”

Section: A Adsorption Analysismentioning

confidence: 80%

“…It is interesting to find that the total magnetic moment of the Mn system increases from 3.0 µB to 5.0 µB after the U is considered due to the recovery of the valence electron configuration of the isolated Mn atom. Actually, the electronic structures of the MoS2 ML with TM atoms doped were studied by several other groups [29,31,32]. Various theoretical models were adopted in these calculations [29,31,32], such as with different 3d or 4d TM atoms and different doping concentrations, etc.…”

Section: A Adsorption Analysismentioning

confidence: 99%

See 1 more Smart Citation

Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

et al. 2017

View full text Add to dashboard Cite

Electronic and topological properties of MoS2 monolayers endowed with 3d transition metal (TM) adatoms (V-Fe) are explored by using ab initio methods and k· p models. Without the consideration of the Hubbard U interaction, the V, Cr, and Fe adatoms tend to locate on the top of the Mo atoms, while the most stable site for the Mn atom is at the hollow position of the Mo-S hexagon. After the Hubbard U is applied, the most stable sites of all the systems become the top of the Mo atoms.Chern insulators without band inversion are achieved in these systems. The V and Fe adsorption systems are the best candidates to produce the topological states. The k· p model calculations indicate that these topological states are determined by the TM magnetism, the C3v crystal field from the MoS2 substrate, and the TM atomic spin-orbit coupling (SOC). The special two-meron pseudospin texture is found to contribute to the topology. The apparent difference between the Berry curvatures for the V and Fe adsorption systems are also explored. Our results widen the understanding to the Chern insulators and are helpful for the applications of the MoS2 monolayers in the future electronics and spintronics.

show abstract

Section: A Adsorption Analysismentioning

confidence: 80%

Section: A Adsorption Analysismentioning

confidence: 99%

Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

et al. 2017

View full text Add to dashboard Cite

show abstract

“…As shown in Table , the calculated adsorption energy of Fe, Co, Ni and Cu on triangulene are −11.7 eV, −9.77 eV, −10.53 eV and −17.58 eV respectively, which are stronger than they adsorbed on graphene, bilayer graphene, CNT and MoS 2 ,. From the definition of adsorption energy, the negative value of E ad , the stronger the interaction between transition metals and triangulene.…”

Section: Resultsmentioning

confidence: 99%

Tailoring the Electronic and Magnetic Properties of Peculiar Triplet Ground State Polybenzoid “Triangulene”

et al. 2018

View full text Add to dashboard Cite

In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with an even number of electrons and atoms but the structure of molecule is such that it is impossible to pair all these electrons. The spins of these two unpaired electrons have two possible orientations: triplet (ferromagnetic) and singlet (antiferromagnetic) state. From the first principles study of free standing triangulene, we found energetically, by koopman's theory of global reactivity descriptors and frequency calculations that triplet (ferromagnetic) is more stable than singlet (antiferromagnetic) which is in good agreement with the previous results. These elementary studies are technologically compatible as open shell graphene quantum dots could be useful in spintronic and magnetic carbon materials. Further we have also studied the influence of magnetic elements Fe, Co, Ni and Cu on triangulene for their applications in spintronics. Our results suggest that the transitional metal (TM) doped graphene quantum dot is interesting for information readout devices where the TM‐ion spin states can be used to store information.

show abstract

“…In general, the atoms prefer to adsorb above a Mo atom, however Sc, Ti and Mn prefer a hollow site inside the Mo-S hexagon. Overall, it was concluded that the band structure and magnetic properties of 2D MoS 2 can be modified by adsorbing different transition metals [26].…”

Section: Introductionmentioning

confidence: 95%

“…There have been numerous computational studies of MoS 2 and other 2D materials [9,22,23], many of which have examined the adsorption of, or doping with, various elements including transition metals [3,9,[24][25][26][27][28], alkali and alkaline-earth metals [29][30][31] as well as non-metals such as H, B, C, O and N [31]. Work involving atom adsorption on 2D materials can generally be divided into two categories: single-atom adsorption [26,[29][30][31] and adsorption of larger structures such as nanoparticles [25] or metal chains [24].…”

Section: Introductionmentioning

confidence: 99%

DFT calculations of the structure and stability of copper clusters on MoS₂

Nies

Nolan

2020

Beilstein J. Nanotechnol.

View full text Add to dashboard Cite

Layered materials, such as MoS2, are being intensely studied due to their interesting properties and wide variety of potential applications. These materials are also interesting as supports for low-dimensional metals for catalysis, while recent work has shown increased interest in using 2D materials in the electronics industry as a Cu diffusion barrier in semiconductor device interconnects. The interaction between different metal structures and MoS2 monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row transition metals, as well as Ag and Au. However, most studies have examined single-atom adsorption or adsorbed nanoparticles of noble metals. This means there is a knowledge gap in terms of thin film nucleation on 2D materials. To begin addressing this issue, we present in this paper a first-principles density functional theory (DFT) study of the adsorption of small Cu n (n = 1–4) structures on 2D MoS2 as a model system. We find on a perfect MoS2 monolayer that a single Cu atom prefers an adsorption site above the Mo atom. With increasing nanocluster size the nanocluster binds more strongly when Cu atoms adsorb atop the S atoms. Stability is driven by the number of Cu–Cu interactions and the distance between adsorption sites, with no obvious preference towards 2D or 3D structures. The introduction of a single S vacancy in the monolayer enhances the copper binding energy, although some Cu n nanoclusters are actually unstable. The effect of the vacancy is localised around the vacancy site. Finally, on both the pristine and the defective MoS2 monolayer, the density-of-states analysis shows that the adsorption of Cu introduces new electronic states as a result of partial Cu oxidation, but the metallic character of Cu nanoclusters is preserved.

show abstract

First-principles study of transition-metal atoms adsorption on MoS2 monolayer

Cited by 97 publications

References 51 publications

Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

Tailoring the Electronic and Magnetic Properties of Peculiar Triplet Ground State Polybenzoid “Triangulene”

DFT calculations of the structure and stability of copper clusters on MoS₂

Contact Info

Product

Resources

About

First-principles study of transition-metal atoms adsorption on MoS2 monolayer

Cited by 97 publications

References 51 publications

Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

Chern insulators without band inversion in MoS2 monolayers with 3d adatoms

Tailoring the Electronic and Magnetic Properties of Peculiar Triplet Ground State Polybenzoid “Triangulene”

DFT calculations of the structure and stability of copper clusters on MoS2

Contact Info

Product

Resources

About

DFT calculations of the structure and stability of copper clusters on MoS₂