First-principles simulation of local response in transition metal dichalcogenides under electron irradiation

Nanoscale ◽  
2018 ◽  
Vol 10 (5) ◽  
pp. 2388-2397 ◽  
Author(s):  
Anthony Yoshimura ◽  
Michael Lamparski ◽  
Neerav Kharche ◽  
Vincent Meunier
Keyword(s):  
Transition Metal ◽  
Electron Irradiation ◽  
First Principles ◽  
Scattering Theory ◽  
Transition Metal Dichalcogenides ◽  
Group Iv ◽  
Local Response ◽  
Relativistic Scattering Theory ◽  
Metal Dichalcogenides ◽  
Relativistic Scattering

DFT combined with relativistic scattering theory simulates the formation of complicated defects and extended patterns in group-IV TMDs.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

First-principles investigations of vanadium disulfide for lithium and sodium ion battery applications

RSC Advances ◽  
2016 ◽  
Vol 6 (60) ◽  
pp. 54874-54879 ◽  
Author(s):  
Wenhui Wang ◽  
Zhongti Sun ◽  
Wenshuai Zhang ◽  
Quanping Fan ◽  
Qi Sun ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
Sodium Ion ◽  
Sodium Ion Battery ◽  
Two Dimensional ◽  
Scientific Interest ◽  
Metal Dichalcogenides ◽  
Layered Transition Metal

Recently, two-dimensional (2D) layered transition metal dichalcogenides (LTMDs) have attracted great scientific interest for ion battery applications.

Basal plane activation in monolayer MoTe2 for the hydrogen evolution reaction via phase boundaries

2020 ◽  
Vol 8 (37) ◽  
pp. 19522-19532
Author(s):  
Yiqing Chen ◽  
Pengfei Ou ◽  
Xiaohan Bie ◽  
Jun Song
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Phase Boundaries ◽  
Metal Dichalcogenides

The 2H/1T′ phase boundary activated hydrogen evolution reaction on two-dimensional transition metal dichalcogenides is well studied by comprehensive first-principles calculations.

Two-dimensional transition metal dichalcogenides as promising anodes for potassium ion batteries from first-principles prediction

2019 ◽  
Vol 21 (42) ◽  
pp. 23441-23446 ◽  
Author(s):  
Zixiang Zhang ◽  
Mingye Yang ◽  
Ni Zhao ◽  
Lu Wang ◽  
Youyong Li
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
Atomic Radius ◽  
Potassium Ion ◽  
Two Dimensional ◽  
Migration Barriers ◽  
Metal Dichalcogenides ◽  
Na Ions

Although K possesses a larger atomic radius, its migration barriers on TMD monolayers are much smaller than those of Li and Na ions. Among them, both VS2 and TiS2 are suggested to be the best electrode for KIBs.

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