A study on adatom transport through (√3 × √3)–R30°–CH3S self-assembled monolayers on Au(111) using first principles calculations

Self-assembled monolayers on Au(111) have outstanding chemical, electrical, and optical properties, and Au adatoms seem to play a key role in these properties.

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Work functions of self-assembled monolayers on metal surfaces by first-principles calculations

Physical Review B ◽

10.1103/physrevb.74.073414 ◽

2006 ◽

Vol 74 (7) ◽

Cited By ~ 105

Author(s):

Paul C. Rusu ◽

Geert Brocks

Keyword(s):

First Principles ◽

Metal Surfaces ◽

Self Assembled Monolayers ◽

First Principles Calculations ◽

Assembled Monolayers ◽

Work Functions ◽

Self Assembled

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Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study

Surface Science ◽

10.1016/j.susc.2006.07.023 ◽

2006 ◽

Vol 600 (19) ◽

pp. 4548-4562 ◽

Cited By ~ 103

Author(s):

Georg Heimel ◽

Lorenz Romaner ◽

Jean-Luc Brédas ◽

Egbert Zojer

Keyword(s):

First Principles ◽

Self Assembled Monolayers ◽

Organic Metal ◽

Benchmark Study ◽

Assembled Monolayers ◽

Metal Interfaces ◽

Self Assembled

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Nonlinear optical properties of oligothiophene self-assembled monolayers on gold substrate

The Journal of Chemical Physics ◽

10.1063/1.1494420 ◽

2002 ◽

Vol 117 (8) ◽

pp. 4016-4021 ◽

Cited By ~ 7

Author(s):

E. Mishina ◽

Y. Miyakita ◽

Q.-K. Yu ◽

S. Nakabayashi ◽

H. Sakaguchi

Keyword(s):

Optical Properties ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Self Assembled Monolayers ◽

Gold Substrate ◽

Assembled Monolayers ◽

Self Assembled

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First-principles calculations of structural, electrical, and optical properties of ultra-wide bandgap (Al$$_x$$Ga$$_{1-x}$$)$$_2$$O$$_3$$ alloys

Journal of Materials Research ◽

10.1557/s43578-021-00371-7 ◽

2021 ◽

Author(s):

Joel B. Varley

Keyword(s):

Optical Properties ◽

First Principles ◽

Wide Bandgap ◽

First Principles Calculations ◽

Electrical And Optical Properties

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Tuning the phase transition temperature, electrical and optical properties of VO2 by oxygen nonstoichiometry: insights from first-principles calculations

RSC Advances ◽

10.1039/c6ra09449j ◽

2016 ◽

Vol 6 (77) ◽

pp. 73070-73082 ◽

Cited By ~ 18

Author(s):

Lanli Chen ◽

Xiaofang Wang ◽

Dongyun Wan ◽

Yuanyuan Cui ◽

Bin Liu ◽

...

Keyword(s):

Phase Transition ◽

Optical Properties ◽

Transition Temperature ◽

Electron Concentration ◽

First Principles ◽

Oxygen Nonstoichiometry ◽

First Principles Calculations ◽

Electrical And Optical Properties ◽

Work Functions ◽

O Vacancy

The O-vacancy in bulk VO2 gives rise to an increase in electron concentration, which induces a decrease in Tc. While, O-vacancy and O-adsorption on VO2(R) (1 1 0) and VO2(M) (0 1 1) surfaces could alter the work functions and in turn regulate Tc.

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