Band engineering of bilayer graphene by metal atoms: First-principles calculations

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

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Manipulating intrinsic behaviors of graphene by substituting alkaline earth metal atoms in its structure

RSC Advances ◽

10.1039/c7ra01406f ◽

2017 ◽

Vol 7 (27) ◽

pp. 16360-16370 ◽

Cited By ~ 25

Author(s):

Muhammad Rafique ◽

Yong Shuai ◽

He-Ping Tan ◽

Muhammad Hassan

Keyword(s):

Optical Properties ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Monolayer Graphene ◽

Alkaline Earth Metal ◽

First Principles Calculations ◽

Metal Atoms

In this paper, the structural, electronic, magnetic and optical properties of alkaline earth metal (AEM) atom-doped monolayer graphene are investigated using first-principles calculations.

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Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp01919f ◽

2016 ◽

Vol 18 (27) ◽

pp. 18549-18554 ◽

Cited By ~ 2

Author(s):

Xiao-Yan Ren ◽

Chun-Yao Niu ◽

Wei-Guang Chen ◽

Ming-Sheng Tang ◽

Jun-Hyung Cho

Keyword(s):

Thin Film ◽

Crystal Growth ◽

First Principles ◽

Self Assembly ◽

Catalytic Reactions ◽

Semiconductor Surface ◽

First Principles Calculations ◽

Metal Atoms ◽

Thin Film Epitaxy ◽

Kinetics Of

Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy.

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Electronic structure and optical characteristics of AA stacked bilayer graphene: A first principles calculations

Optik ◽

10.1016/j.ijleo.2019.163755 ◽

2020 ◽

Vol 206 ◽

pp. 163755 ◽

Cited By ~ 2

Author(s):

A. Laref ◽

M. Alsagri ◽

Syed Muhammad Alay-e-Abbas ◽

S. Laref ◽

H.M. Huang ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

Bilayer Graphene ◽

Optical Characteristics ◽

First Principles Calculations

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First Principles Calculations of Hydrogen Storage on Calcium-Decorated, Boron-Doped Bilayer Graphene

Journal of Materials Science and Chemical Engineering ◽

10.4236/msce.2018.611001 ◽

2018 ◽

Vol 06 (11) ◽

pp. 1-12

Author(s):

Xiaojing Zhu

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Bilayer Graphene ◽

First Principles Calculations ◽

Boron Doped

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Abnormal diffusion behaviors of Cu atoms in van der Waals layered material MoS2

Journal of Materials Chemistry C ◽

10.1039/c9tc01626k ◽

2019 ◽

Vol 7 (20) ◽

pp. 6052-6058 ◽

Cited By ~ 9

Author(s):

Cai-Xin Zhang ◽

Qianze Li ◽

Li-Ming Tang ◽

Kaike Yang ◽

Jin Xiao ◽

...

Keyword(s):

First Principles ◽

Diffusion Rate ◽

Van Der Waals ◽

Layered Materials ◽

Layered Material ◽

First Principles Calculations ◽

Theory Analysis ◽

Metal Atoms ◽

Diffusion Behaviors ◽

Diffusion Properties

We investigated the diffusion properties of metal atoms in van der Waals layered materials using first-principles calculations combined with group theory analysis. We found that the diffusion rate of Cu in bulk MoS2 is much faster than other investigated metal atoms, whereas the diffusion rate of Cu in monolayer MoS2 is the slowest one among investigated systems.

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First-Principles Calculations of Magnetic Moment Modulation of 3d Transition Metal Atoms Encapsulated in C60/C70 Cages on Si(100) Surfaces: Implications for Spintronic Devices

ACS Applied Nano Materials ◽

10.1021/acsanm.1c02827 ◽

2021 ◽

Author(s):

Xiji Shao ◽

Lin Li ◽

Sizhao Huang ◽

Zhenjun Song ◽

Kedong Wang

Keyword(s):

Transition Metal ◽

Magnetic Moment ◽

First Principles ◽

First Principles Calculations ◽

Spintronic Devices ◽

Metal Atoms ◽

Transition Metal Atoms

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Influence of Magnetism on Interaction Energy between 3d Impurities and Hydrogen in Palladium Crystal in the Presence of Vacancies

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.152-153.19 ◽

2009 ◽

Vol 152-153 ◽

pp. 19-24

Author(s):

Leyla E. Isaeva ◽

D.I. Bazhanov ◽

S.S. Kulkov ◽

S.E. Kulkova ◽

Igor A. Abrikosov

Keyword(s):

Interaction Energy ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Binding Properties ◽

Functional Theory ◽

Metal Interaction ◽

Metal Atoms ◽

Transition Metal Atoms ◽

3D Impurities

In this paper we have studied from first-principles the effect of magnetism on the hydrogen-metal interaction and the binding properties of palladium with 3d-alloying atoms in the presence of vacancies induced during hydrogenation process. Our first-principles calculations were carried out by means of state of the art ab-initio method based on density functional theory and all-electron PAW-potentials. We have analyzed the changes of the atomic and electronic structures of palladium crystal induced by the presence of substitutional 3d-alloying atoms, interstitial hydrogen and structural defect (palladium vacancy). The obtained results have shown that magnetism can strongly affect the hydrogen-metal interaction in palladium based alloys. We have also demonstrated that the presence of vacancies in the palladium matrix can alter the interaction energy between hydrogen and alloying transition metal atoms.

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First-Principles Electronic-Structure Study of Graphene Decorated with 4d-Transition Atoms

Crystals ◽

10.3390/cryst11010029 ◽

2020 ◽

Vol 11 (1) ◽

pp. 29

Author(s):

Ran Hu ◽

Wei-Chao Zhang ◽

Wei-Feng Sun

Keyword(s):

Electronic Structure ◽

First Principles ◽

Structure Study ◽

First Principles Calculations ◽

Electronic Band ◽

Metal Atoms ◽

Ionic Bonds ◽

Magnetic Modification ◽

Spin Magnetism ◽

Metal Character

Adsorption configurations, electronic structures and net spins of graphene adsorbing 4d transition atoms are calculated by first-principles calculations to explore the magnetic modification of decorating metal atoms on graphene. Y, Zr and Nb atoms can be adsorbed on graphene sheet via ionic bonds with an evident charge transfer, while Mo, Tc, Ru and Rh atoms form covalent-like bonding with graphene carbon atoms due to orbital hybridization, as indicated by Mulliken atomic charges and electron density differences. The 4d-transition atoms can be adsorbed on a carbon-ring center and atomic-bridge with a high binding energy as the typical chemisorption, which leads to specific modifications in electronic-band character and magnetic properties by introducing electron-states near Fermi-level. By adsorbing 4d-transition atoms, the electronic structure of graphene will alter from a semi-metal to a metal character, and engender net spin magnetism from the spin-polarization in 5s and 4d orbitals of adsorption atoms. This paper provides a significant theoretical basis for further experimental explorations of the atom-decorated graphene in nanoelectronics.

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