Interface dependence of electrical contact and graphene doping in graphene/XPtY (X, Y= S, Se, Te) heterostructures

2021 ◽  
Author(s):  
Weiwei Ju ◽  
Donghui Wang ◽  
Qingxiao Zhou ◽  
Dawei Kang ◽  
Tongwei Li ◽  
...  
Keyword(s):  
Electrical Contact ◽  
Van Der Waals ◽  
First Principle ◽  
Graphene Doping

The electrical contact and graphene (Gr) doping for the Gr/XPtY (X, Y = S, Se, Te) van der Waals (vdW) heterostructures are studied by using the first-principle methods. The intrinsic...

Study of photogenerated exciton dissociation in transition metal dichalcogenide van der Waals heterojunction A2-MWS4: A first-principle study

2021 ◽  
Author(s):  
Hong Cui ◽  
yazhou wang ◽  
Tong Liu ◽  
Yunjian Chen ◽  
Pengyue Shan ◽  
...  
Keyword(s):  
Hydrogen Production ◽  
Transition Metal ◽  
Production Efficiency ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenide ◽  
First Principle ◽  
Exciton Dissociation ◽  
Photocatalytic Hydrogen Production

In order to explore the photocatalytic hydrogen production efficiency of MoS2/WSe2 heterostructure (A2-MWS4) as photocatalysts, It is highly desirable to study the photogenerated exciton dissociation related to photocatalysis. The electronic...

Edge induced band bending in van der Waals heterojunctions: A first principle study

Nano Research ◽  
2020 ◽  
Vol 13 (3) ◽  
pp. 701-708 ◽  
Author(s):  
Yang Ou ◽  
Zhuo Kang ◽  
Qingliang Liao ◽  
Zheng Zhang ◽  
Yue Zhang
Keyword(s):  
Van Der Waals ◽  
First Principle ◽  
Band Bending

scholarly journals Theoretical investigation of the vertical dielectric screening dependence on defects for few-layered van der Waals materials

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40309-40315 ◽  
Author(s):  
Amit Singh ◽  
Seunghan Lee ◽  
Hyeonhu Bae ◽  
Jahyun Koo ◽  
Li Yang ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
Theoretical Investigation ◽  
Van Der Waals ◽  
First Principle ◽  
First Principle Calculations ◽  
Dielectric Screening ◽  
Van Der Waals Materials

First-principle calculations were employed to analyze the effects induced by vacancies of molybdenum (Mo) and sulfur (S) on the dielectric properties of few-layered MoS2.

scholarly journals First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

2020 ◽  
Vol 213 ◽  
pp. 01023
Author(s):  
Kaihao Geng ◽  
Haining Cao ◽  
Meng-Chang Lin
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Structural Features ◽  
Atomic Scale ◽  
First Principle ◽  
Functional Theory ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Aluminium Ion ◽  
Scale Structures

There is still controversy on the atomistic configuration of aluminium-ion batteries (AIB) cathode when using first principle calculation based on density functional theory (DFT). We examined the relevant cathodic structures of Al/graphite battery by employing several van der Waals (vdW) corrections. Among them, DFT-TS method was determined to be a better dispersion correction in correctly rendering structural features already found through experiment investigations. The systematic comparison paved the way to the choice of vdW parameters in first principle calculation of graphitic electrode.

scholarly journals Interfacial Friction Anisotropy in Few-Layer Van der Waals Crystals

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4717
Author(s):  
Kaibo Wang ◽  
Hao Li ◽  
Yufeng Guo
Keyword(s):  
Normal Force ◽  
Van Der Waals ◽  
Normal Pressure ◽  
Interfacial Friction ◽  
External Loading ◽  
First Principle ◽  
Friction Anisotropy ◽  
Layer Graphene ◽  
Force Mode ◽  
Few Layer Graphene

Friction anisotropy is one of the important friction behaviors for two-dimensional (2D) van der Waals (vdW) crystals. The effects of normal pressure and thickness on the interfacial friction anisotropy in few-layer graphene, h-BN, and MoSe2 under constant normal force mode have been extensively investigated by first-principle calculations. The increase of normal pressure and layer number enhances the interfacial friction anisotropy for graphene and h-BN but weakens that for MoSe2. Such significant deviations in the interfacial friction anisotropy of few-layer graphene, h-BN and MoSe2 can be mainly attributed to the opposite contributions of electron kinetic energies and electrostatic energies to the sliding energy barriers and different interlayer charge exchanges. Our results deepen the understanding of the influence of external loading and thickness on the friction properties of 2D vdW crystals.

Computational discovery of PtS2/GaSe van der Waals heterostructure for solar energy applications

2021 ◽  
Author(s):  
Rui Xiong ◽  
Rong Hu ◽  
Yinggan Zhang ◽  
Xuhui Yang ◽  
Peng Lin ◽  
...  
Keyword(s):  
Solar Energy ◽  
Van Der Waals ◽  
First Principle ◽  
Energy Applications ◽  
First Principle Calculations ◽  
Van Der Waals Heterostructure ◽  
Computational Discovery

2D van der Waals (vdW) heterostructures as potential materials for solar energy-related applications have been brought to the forefront for researchers. Here, by employing first-principle calculations, we proposed that PtS2/GaSe...

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