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 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...

ADSORPTION OF THIOPHENE ON N-DOPED TiO2/MoS2 NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY

2018 ◽  
Vol 25 (01) ◽  
pp. 1850038
Author(s):  
AMIRALI ABBASI ◽  
JABER JAHANBIN SARDROODI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Titanium Atom ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Potential Applicability ◽  
Thiophene Molecule

Comparison of structural and electronic properties between pristine and N-doped titanium dioxide-(TiO2)/molybdenum disulfide (MoS2) nanocomposites and their effects on the adsorption of thiophene molecule were performed using density functional theory calculations. To correctly estimate the adsorption energies, the van der Waals interactions were taken into account in the calculations. On the TiO2/MoS2 nanocomposite, thiophene molecule tends to be strongly adsorbed by its sulfur atom. The five-fold coordinated titanium atom of TiO2 was found to be an active binding site for thiophene adsorption. The results suggest that the thiophene molecule has not any mutual interaction with MoS2 nanosheet. The electronic structures of the complex systems are discussed in terms of the density of states and molecular orbitals of the thiophene molecules adsorbed to the TiO2/MoS2 nanocomposites. It was also found that the doping of nitrogen atom is conductive to the interaction of thiophene with nanocomposite. Thus, it can be concluded that the interaction of thiophene with N-doped TiO2/MoS2 nanocomposite is more energetically favorable than the interaction with undoped nanocomposite. The sensing capability of TiO2/MoS2 toward thiophene detection was greatly increased upon nitrogen doping. These processes ultimately lead to the strong adsorption of thiophene on the N-doped TiO2/MoS2 nanocomposites, indicating potential applicability of these nanocomposites as novel gas sensors.

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.

van der Waals Interactions in Density-Functional Theory

1996 ◽  
Vol 76 (1) ◽  
pp. 102-105 ◽  
Author(s):  
Y. Andersson ◽  
D. C. Langreth ◽  
B. I. Lundqvist
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory

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...

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