Tunable band offsets in the BP/P4O10 van der Waals heterostructure: first-principles calculations

The electronic structure and band offsets of blue phosphorus/WSe2 van der Waals (vdW) heterostructure are investigated via performing first-principles calculations. Blue phosphorus/WSe2 vdW heterostructure exhibits modulation of bandgaps by the applied vertical compressive strain, and a large compressive strain of more than 23% leads to a semiconductor-to-metal transition. Blue phosphorus/WSe2 vdW heterostructure is demonstrated to have a type-II band alignment, which promotes the spontaneous spatial separation of photo-excited electrons and holes. Furthermore, electrons concentrating in BlueP and holes in WSe2 can be enhanced by applied compressive strain, resulting in an increase of carrier concentration. Therefore, these properties make blue phosphorus/WSe2 vdW heterostructure a good candidate for future applications in photodetection.

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A type-II blue phosphorus/MoSe2 van der Waals heterostructure: improved electronic and optical properties via vertical electric field

Materials Advances ◽

10.1039/d0ma00413h ◽

2020 ◽

Vol 1 (6) ◽

pp. 1849-1857

Author(s):

Huabing Shu

Keyword(s):

Optical Properties ◽

Electric Field ◽

Van Der Waals ◽

Type Ii ◽

Electron Hole ◽

Photoexcited Electron ◽

Effective Separation ◽

Van Der Waals Heterostructure ◽

Vertical Electric Field ◽

Vdw Heterostructure

Electric-field-driving effective separation of photoexcited electron–hole pairs in the P2/MoSe2 vdW heterostructure.

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A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00122a ◽

2021 ◽

Vol 23 (6) ◽

pp. 3963-3973

Author(s):

Jianxun Song ◽

Hua Zheng ◽

Minxia Liu ◽

Geng Zhang ◽

Dongxiong Ling ◽

...

Keyword(s):

Optical Properties ◽

Dft Calculations ◽

First Principles ◽

Van Der Waals ◽

Band Alignment ◽

Type Ii ◽

Electronic And Optical Properties ◽

Direct Bandgap ◽

Van Der Waals Heterostructure ◽

Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

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First-principles calculations of the electronic and optical properties of $$\text {WSe}_2/\text {Cd}_{0.9}\text {Zn}_{0.1}\text {Te}$$ van der Waals heterostructure

Journal of Computational Electronics ◽

10.1007/s10825-021-01659-x ◽

2021 ◽

Author(s):

Anurag Chauhan ◽

Ankit Maahich ◽

Jatin Pal

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Van Der Waals Heterostructure

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First-principles calculations of the structural, electronic, and optical properties of a ZnS/GaP van der Waals heterostructure

Journal of Computational Electronics ◽

10.1007/s10825-019-01348-w ◽

2019 ◽

Vol 18 (3) ◽

pp. 758-769

Author(s):

Aihu Xiong ◽

Xiaolong Zhou

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Van Der Waals Heterostructure

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00403k ◽

2020 ◽

Vol 22 (9) ◽

pp. 4946-4956 ◽

Cited By ~ 8

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.

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

Diamond and Related Materials ◽

10.1016/j.diamond.2018.07.010 ◽

2018 ◽

Vol 88 ◽

pp. 151-157 ◽

Cited By ~ 5

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

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

RSC Advances ◽

10.1039/c6ra28383g ◽

2017 ◽

Vol 7 (24) ◽

pp. 14625-14630 ◽

Cited By ~ 18

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.

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Strain-tunable electronic structure and anisotropic transport properties in Janus MoSSe and g-SiC van der Waals heterostructure

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00483b ◽

2021 ◽

Author(s):

Yuliang Liu ◽

Wenkai Zhao ◽

Ying Shi ◽

Chuan-Lu Yang

Keyword(s):

Electronic Structure ◽

Transport Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Calculations ◽

Van Der Waals Heterostructures ◽

Van Der Waals Heterostructure ◽

Anisotropic Transport ◽

Optoelectronic Applications

The van der Waals heterostructures (vdWHs) create a multi-purpose platform to design unique structures for efficient photovoltaic and optoelectronic applications. In this paper, on the basis of the first-principles calculations,...

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