Joint first-principles/continuum calculations of electromechanical properties of MoS2 monolayer

2014 ◽  
Vol 105 (6) ◽  
pp. 061910 ◽  
Author(s):  
Sheng Sun ◽  
Heng Zuo ◽  
Tong-Yi Zhang
Keyword(s):  
First Principles ◽  
Electromechanical Properties ◽  
Mos2 Monolayer

scholarly journals A DFT Study on the Adsorption of H2S and SO2 on Ni Doped MoS2 Monolayer

Nanomaterials ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 646 ◽  
Author(s):  
Huangli Wei ◽  
Yingang Gui ◽  
Jian Kang ◽  
Weibo Wang ◽  
Chao Tang
Keyword(s):  
Density Of States ◽  
Adsorption Energy ◽  
First Principles ◽  
Structural Parameters ◽  
Energy Charge ◽  
Interaction Mechanism ◽  
First Principles Calculation ◽  
Mos2 Monolayer ◽  
Strong Adsorption ◽  
Main Decomposition

In this paper, a Ni-doped MoS2 monolayer (Ni-MoS2) has been proposed as a novel gas adsorbent to be used in SF6-insulated equipment. Based on the first-principles calculation, the adsorption properties of Ni-MoS2 to SO2 and H2S molecules, the main decomposition components of SF6 under a partial discharge (PD) condition have been studied. The adsorption energy, charge transfer, and structural parameters have been analyzed to find the most stable gas-adsorbed Ni-MoS2. Furthermore, the density of states (DOS), projected density of states (PDOS), and electron density difference were employed to explore the interaction mechanism between SO2, H2S, and the Ni-MoS2 surface. It is found that the H2S molecule and SO2 molecule interact with the Ni-MoS2 surface by strong adsorption energy. Therefore, we conclude that the interaction between these two kinds of gases and the Ni-MoS2 monolayer belongs to chemisorption, and the Ni-MoS2 monolayer might be a promising gas adsorbent for the fault recovery of SF6-insulated equipment. Additionally, we have to point out that all of the conclusions only considered the final adsorption energy, the barrier in the transition state has not been analyzed in this paper.

First principles study of single and multi-site transition metal dopant ions in MoS2 monolayer

2019 ◽  
Vol 21 ◽  
pp. e00419 ◽  
Author(s):  
Kingsley Onyebuchi Obodo ◽  
Cecil Naphtaly Moro Ouma ◽  
Joshua Tobechukwu Obodo ◽  
Moritz Braun ◽  
Dmitri Bessarabov
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Mos2 Monolayer

scholarly journals Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2 monolayer

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20116-20122 ◽  
Author(s):  
M. D. Xie ◽  
C. G. Tan ◽  
Pan Zhou ◽  
J. G. Lin ◽  
L. Z. Sun
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

From first-principles calculations, Cr/Fe δ-type doping effectively modulates electronic and magnetic properties of monolayer MoS2. Compared with ferromagnetic half-metallic Fe δ-type doped MoS2, Cr and Fe alternately δ-type codoped MoS2 is ferrimagnetic and half-metallic.

Spin polarization and tunable valley degeneracy in a MoS2 monolayer via proximity coupling to a Cr2O3 substrate

Nanoscale ◽  
2019 ◽  
Vol 11 (41) ◽  
pp. 19536-19542 ◽  
Author(s):  
Kai Zhang ◽  
Lu Wang ◽  
Xiaojun Wu
Keyword(s):  
Spin Polarization ◽  
First Principles ◽  
Proximity Effect ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
Proximity Coupling ◽  
Magnetic Proximity Effect

A first-principles study demonstrates that spin polarization and tunable valley degeneracy can be induced in the MoS2 monolayer on a Cr2O3 substrate via the magnetic proximity effect.

Controlling the magnetic and optical responses of a MoS2 monolayer by lanthanide substitutional doping: a first-principles study

2017 ◽  
Vol 19 (37) ◽  
pp. 25555-25563 ◽  
Author(s):  
Cecil N. M. Ouma ◽  
Sobhit Singh ◽  
Kingsley O. Obodo ◽  
George O. Amolo ◽  
Aldo H. Romero
Keyword(s):  
Absorption Spectrum ◽  
First Principles ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
Optical Responses ◽  
Substitutional Doping ◽  
Field Parallel

The absorption spectrum and TDOS of lanthanide doped MoS2 for the E-field parallel and perpendicular to the xy-plane.

A first-principles study of Cl2, PH3, AsH3, BBr3 and SF4 gas adsorption on MoS2 monolayer with S and Mo vacancy

2019 ◽  
Vol 489 ◽  
pp. 841-848 ◽  
Author(s):  
J. Meribah Jasmine ◽  
A. Aadhityan ◽  
C. Preferencial kala ◽  
D. John Thiruvadigal
Keyword(s):  
First Principles ◽  
Gas Adsorption ◽  
First Principles Study ◽  
Mos2 Monolayer

First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) Surface

2017 ◽  
Vol 31 (25) ◽  
pp. 1750229 ◽  
Author(s):  
Xiangying Su ◽  
Hongling Cui ◽  
Weiwei Ju ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interlayer Spacing ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Mos2 Monolayer

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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