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...

scholarly journals Tunable spin-polarized band gap in Si2/NiI2 vdW heterostructure

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8927-8935 ◽  
Author(s):  
Douglas Duarte de Vargas ◽  
Rogério José Baierle
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Spin Polarized ◽  
Structural And Electronic Properties ◽  
Vdw Heterostructure

Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI2 single layers.

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...

Tuning of the gold work function by carborane films studied using density functional theory

2019 ◽  
Vol 21 (11) ◽  
pp. 6178-6185 ◽  
Author(s):  
Martin Hladík ◽  
Aliaksei Vetushka ◽  
Antonín Fejfar ◽  
Héctor Vázquez
Keyword(s):  
Density Functional Theory ◽  
Work Function ◽  
Electronic Properties ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory

Using density functional theory including van der Waals interactions, we calculate the adsorption and electronic properties of dithiol-dicarba-closo-dodecaboranes chemisorbed on Au(111) surfaces.

Tuning the Schottky barrier height of the Pd–MoS2 contact by different strains

2015 ◽  
Vol 17 (40) ◽  
pp. 27088-27093 ◽  
Author(s):  
Biao Liu ◽  
Li-Juan Wu ◽  
Yu-Qing Zhao ◽  
Ling-Zhi Wang ◽  
Meng-Qiu Cai
Keyword(s):  
Electronic Properties ◽  
Schottky Barrier ◽  
Barrier Height ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Schottky Barrier Height ◽  
Different Strains

The structures and electronic properties of the Pd–MoS2 contact are investigated using density functional calculations under different strains.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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