Electronic properties of Janus MXY/graphene (M = Mo, W; X ≠ Y = S, Se) van der Waals structures: a first-principles study

2020 ◽  
Vol 22 (44) ◽  
pp. 25675-25684
Author(s):  
Shiqiang Yu ◽  
Wei Wei ◽  
Fengping Li ◽  
Baibiao Huang ◽  
Ying Dai
Keyword(s):  
Dipole Moment ◽  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
First Principles Study ◽  
Intrinsic Dipole Moment

The intrinsic dipole moment is a crucial factor for the interlayer band alignment and the contact nature.

scholarly journals Adjusting the electronic properties and contact types of graphene/F-diamane-like C4F2 van der Waals heterostructure: a first principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (60) ◽  
pp. 37981-37987
Author(s):  
Thi-Nga Do ◽  
Son-Tung Nguyen ◽  
Cuong Q. Nguyen
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

We perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C4F2 heterostructure.

The strain effect on the electronic properties of the MoSSe/WSSe van der Waals heterostructure: a first-principles study

2020 ◽  
Vol 22 (9) ◽  
pp. 4946-4956 ◽  
Author(s):  
Wenyu Guo ◽  
Xun Ge ◽  
Shoutian Sun ◽  
Yiqun Xie ◽  
Xiang Ye
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Strain Effect ◽  
Vertical Strain ◽  
First Principles Study ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, mechanical and electronic properties of the MoSSe/WSSe van der Waals (vdW) heterostructure under various degrees of horizontal and vertical strain are systematically investigated based on first-principles methods.

scholarly journals van der Waals trilayers and superlattices: modification of electronic structures of MoS2 by intercalation

Nanoscale ◽  
2014 ◽  
Vol 6 (9) ◽  
pp. 4566-4571 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Study

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers.

Dioxin sensing properties of graphene and hexagonal boron nitride based van der Waals solids: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (108) ◽  
pp. 107114-107126 ◽  
Author(s):  
M. Kamaraj ◽  
J. Vijaya Sundar ◽  
V. Subramanian
Keyword(s):  
Boron Nitride ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Sensing Properties ◽  
First Principles Study

The changes in the electronic properties of single and bilayers of graphene and hexagonal boron nitride two dimensional sheets have been investigated upon interaction with 2,3,7,8-tetrachlorodibenzo-p-dioxin by employing the DFT calculations.

Twisted MX2/MoS2heterobilayers: effect of van der Waals interaction on the electronic structure

Nanoscale ◽  
2017 ◽  
Vol 9 (48) ◽  
pp. 19131-19138 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Zhiwen Zhuo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Transition Metal Dichalcogenide ◽  
First Principles Study

A comprehensive first-principles study of the electronic properties of twisted 2D transition metal dichalcogenide (TMDC) heterobilayers MX2/MoS2(M = Mo, Cr, W; X = S, Se) with different rotation angles has been performed.

The InSe/SiH type-II van der Waals heterostructure as a promising water splitting photocatalyst: a first-principles study

2020 ◽  
Vol 22 (37) ◽  
pp. 21436-21444
Author(s):  
Wei Sheng ◽  
Ying Xu ◽  
Mingwei Liu ◽  
Guozheng Nie ◽  
Junnian Wang ◽  
...  
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
High Efficiency ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

The type-II band alignment promotes InSe/SiH as a high efficiency photocatalyst for water splitting in visible light.

Modulation of strain on electronic structure and contact type of BP/SnS van der Waals heterostructure

2021 ◽  
Author(s):  
Jia-Le Chen ◽  
Jing-Xue Du ◽  
Jing Yang ◽  
Lijie Shi
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Large Range ◽  
Van Der Waals ◽  
Electronic Devices ◽  
Band Alignment ◽  
First Principles Calculations ◽  
Contact Type ◽  
Van Der Waals Heterostructure ◽  
Anisotropic Character

Abstract Vertical van der Waals heterostructures(vdWH) composed of two monolayer materials can provide new opportunities for layered electronic devices. Here we present a detailed theoretical investigation about the electronic properties of BP/SnS vdWH by applying in-plane uniaxial and biaxial strains. Our first principles calculations suggest that the direct bandgap of BP/SnS vdWH can be maintained within a large range of uniaxial and biaxial strains. We also find that the bandgap, band alignment and contact type of BP/SnS vdWH can be tuned by uniaxial and biaxial strains. In addition, the Poisson’s ratio exhibits an intense anisotropy with respect to the uniaxial strain along zigzag and armchair directions. The easily tunable electronic properties and highly anisotropic character of BP/SnS vdWH make it to be a promising material in the field of photovoltaic cells, photodetectors, and other functional nano devices.

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