First principles calculations of the geometric structures and electronic properties of van der Waals heterostructure based on graphene, hexagonal boron nitride and molybdenum diselenide

2018 ◽  
Vol 88 ◽  
pp. 151-157 ◽  
Author(s):  
Khang D. Pham ◽  
Chuong V. Nguyen
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Geometric Structures ◽  
Van Der Waals Heterostructure ◽  
Molybdenum Diselenide

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.

scholarly journals Electric field induced electronic properties modification of ZrS2/HfS2 van der Waals heterostructure

RSC Advances ◽  
2017 ◽  
Vol 7 (24) ◽  
pp. 14625-14630 ◽  
Author(s):  
Jimin Shang ◽  
Shuai Zhang ◽  
Xuerui Cheng ◽  
Zhongming Wei ◽  
Jingbo Li
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructure

By using first-principles calculations, we investigate the electronic properties of a ZrS2/HfS2 heterostructure modulated by an external electric field.

ZnO/g-GeC van der Waals heterostructure: novel photocatalyst for small molecule splitting

2019 ◽  
Vol 7 (16) ◽  
pp. 4791-4799 ◽  
Author(s):  
Xu Gao ◽  
Yanqing Shen ◽  
Yanyan Ma ◽  
Shengyao Wu ◽  
Zhongxiang Zhou
Keyword(s):  
Electronic Properties ◽  
Small Molecule ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructure ◽  
Photocatalytic Performances

First principles calculations by PBE and hybrid HSE06 functional are performed to explore the electronic properties and photocatalytic performances of ZnO/graphene-like (g-GeC) vdWHs.

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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