Superexchange-induced valley splitting in two-dimensional transition metal dichalcogenides: A first-principles study for rational design

New artificial in-plane heterojunctions based on two-dimensional transition metal dichalcogenides fabricated in recent reports are considered able to offer great scope for applications.

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Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07585h ◽

2016 ◽

Vol 18 (10) ◽

pp. 7381-7388 ◽

Cited By ~ 75

Author(s):

Baiqing You ◽

Xiaocha Wang ◽

Zhida Zheng ◽

Wenbo Mi

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

Van Der Waals Heterostructures ◽

First Principles Study ◽

Black Phosphorene ◽

Metal Dichalcogenides

The electronic structure of black phosphorene/XT2(X = Mo, W; T = S, Se, Te) two dimensional heterostructures is presented using the first-principles method.

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First-principles study of bilayer hexagonal structure of SN2 nanosheet: a highly stable non-metal platform for the quantum anomalous Hall effect

Journal of Materials Chemistry C ◽

10.1039/d1tc00547b ◽

2021 ◽

Author(s):

Yanli Wang ◽

Yi Ding

Keyword(s):

Transition Metal ◽

Hall Effect ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

Anomalous Hall Effect ◽

Hexagonal Structure ◽

Two Dimensional ◽

First Principles Study ◽

Quantum Anomalous Hall Effect ◽

Metal Dichalcogenides

Although layered metal dinitrides (MN2) have been proposed as the cousins of transition-metal dichalcogenides, the non-MoS2-type geometries are found to be more favourable in two-dimensional (2D) MN2 nanosheets. In this...

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Stability and electronic structure of hydrogenated two-dimensional transition metal dichalcogenides: First-principles study

Acta Physica Sinica ◽

10.7498/aps.68.20181597 ◽

2019 ◽

Vol 68 (3) ◽

pp. 037102

Author(s):

Dan Wang ◽

Juan Zou ◽

Li-Ming Tang

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

First Principles Study ◽

Metal Dichalcogenides

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First-principles study of mechanical and electronic properties of bent monolayer transition metal dichalcogenides

Physical Review Materials ◽

10.1103/physrevmaterials.3.073601 ◽

2019 ◽

Vol 3 (7) ◽

Cited By ~ 1

Author(s):

Niraj K. Nepal ◽

Liping Yu ◽

Qimin Yan ◽

Adrienn Ruzsinszky

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

First Principles Study ◽

Metal Dichalcogenides

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First-principles study of mechanical, electronic and optical properties of Janus structure in transition metal dichalcogenides

Applied Surface Science ◽

10.1016/j.apsusc.2020.146730 ◽

2020 ◽

Vol 526 ◽

pp. 146730 ◽

Cited By ~ 1

Author(s):

Vuong Van Thanh ◽

Nguyen Duy Van ◽

Do Van Truong ◽

Riichiro Saito ◽

Nguyen Tuan Hung

Keyword(s):

Optical Properties ◽

Transition Metal ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

Electronic And Optical Properties ◽

First Principles Study ◽

Metal Dichalcogenides

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

RSC Advances ◽

10.1039/c6ra07586j ◽

2016 ◽

Vol 6 (60) ◽

pp. 54874-54879 ◽

Cited By ~ 32

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.

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

Journal of Materials Chemistry A ◽

10.1039/d0ta06165d ◽

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.

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Electronic, Thermal Expanding, and Optical Absorption Properties of Transition Metal Dichalcogenides: A First-principles Study

Journal of Wuhan University of Technology-Mater Sci Ed ◽

10.1007/s11595-018-1974-x ◽

2018 ◽

Vol 33 (6) ◽

pp. 1355-1359

Author(s):

Hui Zhang ◽

Yanbin Wu

Keyword(s):

Transition Metal ◽

Optical Absorption ◽

First Principles ◽

Transition Metal Dichalcogenides ◽

Absorption Properties ◽

First Principles Study ◽

Metal Dichalcogenides

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03948a ◽

2019 ◽

Vol 21 (42) ◽

pp. 23441-23446 ◽

Cited By ~ 5

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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