Interlayer coupling and electric field tunable electronic properties and Schottky barrier in a graphene/bilayer-GaSe van der Waals heterostructure

2018 ◽  
Vol 20 (26) ◽  
pp. 17899-17908 ◽  
Author(s):  
Huynh V. Phuc ◽  
Nguyen N. Hieu ◽  
Bui D. Hoi ◽  
Chuong V. Nguyen
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
Schottky Barrier ◽  
Density Functional ◽  
Interlayer Coupling ◽  
Interlayer Spacing ◽  
Multilayer Graphene ◽  
Graphene Bilayer ◽  
Functional Theory ◽  
Van Der Waals Heterostructure

In this work, using density functional theory we investigated systematically the electronic properties and Schottky barrier modulation in a multilayer graphene/bilayer-GaSe heterostructure by varying the interlayer spacing and by applying an external electric field.

Graphene/WSeTe van der Waals heterostructure: Controllable electronic properties and Schottky barrier via interlayer coupling and electric field

2020 ◽  
Vol 507 ◽  
pp. 145036 ◽  
Author(s):  
Tuan V. Vu ◽  
Nguyen V. Hieu ◽  
Huynh V. Phuc ◽  
Nguyen N. Hieu ◽  
H.D. Bui ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
Schottky Barrier ◽  
Van Der Waals ◽  
Interlayer Coupling ◽  
Van Der Waals Heterostructure

Tuning the Schottky barrier height in a multiferroic In2Se3/Fe3GeTe2 van der Waals heterojunction

Nanoscale ◽  
2021 ◽  
Author(s):  
Maria Javaid ◽  
Patrick David Taylor ◽  
Sherif Abdulkader Tawfik ◽  
Michelle Jeanette Sapountzis Spencer
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Schottky Barrier ◽  
Barrier Height ◽  
Density Functional ◽  
Schottky Barrier Height ◽  
Van Der Waals ◽  
Ferroelectric Material ◽  
Functional Theory ◽  
Significant Interest

The ferroelectric material In2Se3 is currently of significant interest due to its built-in polarisation characteristics that can significantly modulate its electronic properties. Here we employ density functional theory to determine...

Tunable electronic properties of GaS-SnS2 heterostructure by strain and electric field

2021 ◽  
Author(s):  
Dahua Ren ◽  
Qiang Li ◽  
Kai Qian ◽  
Xingyi Tan
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Visible Light ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Alignment ◽  
Promising Candidate ◽  
Functional Theory ◽  
External Strain

Abstract Vertically stacked heterostructures have received extensive attention because of their tunable electronic structures and outstanding optical properties. In this work, we have studied the structural, electronic and optical properties of vertically stacked GaS-SnS2 heterostructure under the frame of density functional theory. We find that the stacked GaS-SnS2 heterostructure is a semiconductor with suitable indirect band gaps of 1.82 eV, exhibiting a type-II band alignment for easily separating the photo-generated carriers. The electronic properties of GaS-SnS2 heterostructure can be effectively tuned by external strain and electric field. The optical absorption of GaS-SnS2 heterostructure is more enhanced by comparison with the GaS monolayer and SnS2 monolayer in the visible light. Our results suggest that GaS-SnS2 heterostructure is a promising candidate for the photocatalyst and photoelectronic devices in visible light.

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12 fullerene in the presence and absence of an external electric field

2020 ◽  
Vol 44 (34) ◽  
pp. 14513-14528
Author(s):  
Alireza Soltani ◽  
Mohammad Ramezanitaghartapeh ◽  
Masoud Bezi Javan ◽  
Mohammad T. Baei ◽  
Andrew Ng Kay Lup ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Dft Calculations ◽  
Electronic Properties ◽  
External Electric Field ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Toxic Agents ◽  
Optical And Electronic Properties

The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.

Tuning the electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers via heteronuclear dihydrogen bonding and electric field control

2016 ◽  
Vol 18 (24) ◽  
pp. 16386-16395 ◽  
Author(s):  
Qiuhua Liang ◽  
Junke Jiang ◽  
Ruishen Meng ◽  
Huaiyu Ye ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dihydrogen Bonding ◽  
Field Control ◽  
Work Functions

The electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers were studied by using density functional theory calculations.

Designing of Nanoscale Capacitor Based on Twin-graphene

2021 ◽  
Author(s):  
Jyotirmoy Deb ◽  
Harkishan Dua ◽  
Utpal Sarkar
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Theory Approach ◽  
Dispersion Correction ◽  
Graphene Bilayer ◽  
Functional Theory

‘Twin-graphene’ bilayer based nanoscale capacitor and nanoscale dielectric capacitor are designed using density functional theory approach including van der Waals dispersion correction. A strong effect on electronic properties is observed...

scholarly journals Electronic properties of several two dimensional halides from ab initio calculations

2019 ◽  
Vol 10 ◽  
pp. 823-832 ◽  
Author(s):  
Mohamed Barhoumi ◽  
Ali Abboud ◽  
Lamjed Debbichi ◽  
Moncef Said ◽  
Torbjörn Björkman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Phonon Spectra

Using density functional theory, we study the electronic properties of several halide monolayers. We show that their electronic bandgaps, as obtained with the HSE hybrid functional, range between 3.0 and 7.5 eV and that their phonon spectra are dynamically stable. Additionally, we show that under an external electric field some of these systems exhibit a semiconductor-to-metal transition.

Modulation of band gap by an applied electric field in silicene-based hetero-bilayers

2015 ◽  
Vol 17 (17) ◽  
pp. 11324-11328 ◽  
Author(s):  
Sandeep Nigam ◽  
Sanjeev K. Gupta ◽  
C. Majumder ◽  
Ravindra Pandey
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Band Gap ◽  
Electronic Properties ◽  
Applied Electric Field ◽  
Density Functional ◽  
Functional Theory

Electronic properties of the hetero-structures consisting of silicene, graphene and BN monolayers under the influence of an electric field were investigated using density functional theory.

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