scholarly journals Schottky barrier at graphene/metal oxide interfaces: insight from first-principles calculations

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Kai Cheng ◽  
Nannan Han ◽  
Yan Su ◽  
Junfeng Zhang ◽  
Jijun Zhao
Keyword(s):  
Metal Oxide ◽  
Schottky Barrier ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Interfaces

Tuning metal oxide defect chemistry by thermochemical quenching

2020 ◽  
Vol 22 (11) ◽  
pp. 6308-6317
Author(s):  
Shehab Shousha ◽  
Sarah Khalil ◽  
Mostafa Youssef
Keyword(s):  
Low Temperature ◽  
Metal Oxide ◽  
Metal Oxides ◽  
First Principles ◽  
Growth Conditions ◽  
Defect Chemistry ◽  
First Principles Calculations

Based on first-principles calculations, we show how to tune the low temperature defect chemistry of metal oxides by varying growth conditions.

Atomic Structure of CaSi2/Si Interfaces

1989 ◽  
Vol 159 ◽  
Author(s):  
Chris G. Van De Walle
Keyword(s):  
Schottky Barrier ◽  
Atomic Structure ◽  
First Principles ◽  
State Of The Art ◽  
Interfacial Structure ◽  
First Principles Calculations ◽  
Barrier Heights

ABSTRACTThe CaSi2/Si interface is studied with state-of-the-art first-principles calculations. Various models for the interfacial structure are examined, in which the Ca atoms at the interface exhibit 5-, 6-, 7-, or 8-fold coordination. The structures with sevenfold coordination (as in bulk CaSi2) have the lowest energy. However, the sixfold- and eightfold-coordinated structures are only ∼0.1 eV higher in energy. Schottky barrier heights are briefly discussed.

scholarly journals Fluorographane: a promising material for bipolar doping of MoS2

2015 ◽  
Vol 17 (41) ◽  
pp. 27636-27641 ◽  
Author(s):  
Deniz Çakır ◽  
Francois M. Peeters
Keyword(s):  
Schottky Barrier ◽  
First Principles ◽  
Promising Material ◽  
First Principles Calculations ◽  
Barrier Heights ◽  
P Type

Using first principles calculations we show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane.

Schottky-barrier formation at nanoscale metal-oxide interfaces

1997 ◽  
Vol 55 (15) ◽  
pp. 9792-9799 ◽  
Author(s):  
D. L. Carroll ◽  
M. Wagner ◽  
M. Rühle ◽  
D. A. Bonnell
Keyword(s):  
Metal Oxide ◽  
Schottky Barrier ◽  
Oxide Interfaces ◽  
Barrier Formation

Non-invasively improving the Schottky barriers of metal–MoS2interfaces: effects of atomic vacancies in a BN buffer layer

2017 ◽  
Vol 19 (31) ◽  
pp. 20582-20592 ◽  
Author(s):  
Jie Su ◽  
Liping Feng ◽  
Siyang Liu ◽  
Zhengtang Liu
Keyword(s):  
Density Functional Theory ◽  
Schottky Barrier ◽  
Buffer Layer ◽  
First Principles ◽  
Density Functional ◽  
Schottky Barriers ◽  
First Principles Calculations ◽  
Intrinsic Properties ◽  
Functional Theory

Using first-principles calculations within density functional theory, vacancies in the BN buffer layer have been predicted to improve the Schottky barrier of the metal–MoS2interface without deteriorating the intrinsic properties of the MoS2layer.

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