scholarly journals First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures

Nanoscale ◽  
2016 ◽  
Vol 8 (31) ◽  
pp. 14695-14704 ◽  
Author(s):  
Xiaoming Wang ◽  
Mona Zebarjadi ◽  
Keivan Esfarjani
Keyword(s):  
Solid State ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

van der Waals heterostructures based on MSSe (M = Mo, W) and graphene-like GaN: enhanced optoelectronic and photocatalytic properties for water splitting

2020 ◽  
Vol 22 (36) ◽  
pp. 20704-20711
Author(s):  
M. Idrees ◽  
Chuong V. Nguyen ◽  
H. D. Bui ◽  
Iftikhar Ahmad ◽  
Bin Amin
Keyword(s):  
Water Splitting ◽  
Geometric Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

The geometric structure, electronic, optical and photocatalytic properties of MSSe–g-GaN (M = Mo, W) van der Waals (vdW) heterostructures are investigated by performing first-principles calculations.

Raman and Optical Characteristics of van der Waals Heterostructures of Single Layers of GaP and GaSe: A First-Principles Study

2021 ◽  
Author(s):  
Yigit Sozen ◽  
Hasan Sahin
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Optical Characteristics ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Fundamental Properties ◽  
First Principles Study ◽  
Van Der Waals Materials

One of the effective methods to modulate or improve the fundamental properties of 2D van der Waals materials is building their heterostructures. In this study, we employ first-principles calculations based...

Graphene hetero-multilayer on layered platinum mineral jacutingaite (Pt2HgSe3): van der Waals heterostructures with novel optoelectronic and thermoelectric performances

2020 ◽  
Vol 8 (26) ◽  
pp. 13248-13260 ◽  
Author(s):  
A. Bafekry ◽  
M. M. Obeid ◽  
Chuong V. Nguyen ◽  
M. Ghergherehchi ◽  
M. Bagheri Tagani
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Platinum Mineral

We have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt2HgSe3 monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations.

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

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,...

scholarly journals Intriguing electronic structure and photocatalytic performance of blueP–SMSe and blueP–SeMS (M = Mo, W) van der Waals heterostructures

RSC Advances ◽  
2020 ◽  
Vol 10 (62) ◽  
pp. 38114-38119
Author(s):  
S. Ahmad ◽  
Iftikhar Ahmad ◽  
N. Van ◽  
B. Amin
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Van Der Waals ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

The stacking geometry and electronic and photocatalytic properties of vdW heterostructures based on blueP and Janus SMSe and SeMS (M = Mo, W) monolayers are investigated using first principles calculations.

scholarly journals Electronic structure, optoelectronic properties and enhanced photocatalytic response of GaN–GeC van der Waals heterostructures: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (40) ◽  
pp. 24127-24133 ◽  
Author(s):  
Pham T. Huong ◽  
M. Idrees ◽  
B. Amin ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Single Layer ◽  
Optoelectronic Properties ◽  
Optical Characteristics ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Vdw Heterostructure

In this work, we systematically studied the electronic structure and optical characteristics of van der Waals (vdW) heterostructure composed of a single layer of GaN and GeC using first principles calculations.

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