Doping of rhenium disulfide monolayers: a systematic first principles study

2014 ◽  
Vol 16 (31) ◽  
pp. 16771-16779 ◽  
Author(s):  
Deniz Çakır ◽  
Hasan Sahin ◽  
François M. Peeters
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
The Other ◽  
First Principles Study ◽  
Metal Dichalcogenides ◽  
Indirect Band Gap

The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides.

Gas adsorption on MoS2/WS2 in-plane heterojunctions and the I–V response: a first principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (21) ◽  
pp. 17494-17503 ◽  
Author(s):  
Jie Sun ◽  
Na Lin ◽  
Hao Ren ◽  
Cheng Tang ◽  
Letao Yang ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Gas Adsorption ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Study ◽  
Metal Dichalcogenides ◽  
Great Scope

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.

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

2016 ◽  
Vol 18 (10) ◽  
pp. 7381-7388 ◽  
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.

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

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...

Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study

2019 ◽  
Vol 21 (4) ◽  
pp. 1791-1796 ◽  
Author(s):  
Yi Luo ◽  
Sake Wang ◽  
Kai Ren ◽  
Jyh-Pin Chou ◽  
Jin Yu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Water Splitting ◽  
First Principles ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Van Der Waals Heterostructures ◽  
Photocatalytic Water Splitting ◽  
First Principles Study ◽  
Metal Dichalcogenides

We found that the MoS2/Mg(OH)2 and WS2/Mg(OH)2 vdW heterostructures are promising for application in photocatalytic water splitting.

scholarly journals Role of Defects on Electronic Properties in Various Mono Layer Transition Metal Dichalcogenides

2021 ◽  
Author(s):  
Ravinder Pawar
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Impurity Band ◽  
Vital Role ◽  
Layer Transition ◽  
Vacancy Defects ◽  
Metal Dichalcogenides ◽  
Indirect Band Gap

The chalcogen vacancy defects in various transition metal dichalcogenides (TMDCs) have been studied using density functional theory (DFT) calculation. Results reveal that (i) the dissociation energy value depends on both nature of chalcogen and transition metal, (ii) the work function depends marginally on the single or double vacancies, (iii) the defect transforms direct band gap to indirect band gap materials (i.e. the pristine materials show KVKC transition whereas defective materials show ΓVKC) and (iii) the d-orbital of the transition metal plays a vital role in the formation of impurity band.

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