First-principles investigations of structural, electronic and thermoelectric properties of Sb/Bi2Se3 van der Waals heterostructure

2022 ◽  
Vol 142 ◽  
pp. 106472
Author(s):  
Mohamed Ait Tamerd ◽  
Adil Marjaoui ◽  
Achraf El Kasmi ◽  
Mhamed Assebban ◽  
Mustapha Diani ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Heterostructure

Surprisingly good thermoelectric performance of a black phosphorus/blue phosphorus van der Waals heterostructure

2020 ◽  
Vol 22 (39) ◽  
pp. 22390-22398
Author(s):  
R. Hu ◽  
Z. Z. Zhou ◽  
C. Y. Sheng ◽  
L. Wang ◽  
J. H. Liu ◽  
...  
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Van Der Waals ◽  
Black Phosphorus ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Van Der Waals Heterostructure

Thermoelectric properties of a black phosphorus/blue phosphorus van der Waals heterostructure are investigated by using first-principles calculations and Boltzmann transport theory for both electrons and phonons.

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

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.

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.

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