Schottky-barrier heights of metal/alpha-SiC{0001} interfaces by first-principles calculations

2007 ◽  
Vol 4 (8) ◽  
pp. 2972-2976 ◽  
Author(s):  
Shingo Tanaka ◽  
Tomoyuki Tamura ◽  
Kazuyuki Okazaki ◽  
Shoji Ishibashi ◽  
Masanori Kohyama
Keyword(s):  
Schottky Barrier ◽  
First Principles ◽  
First Principles Calculations ◽  
Barrier Heights

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.

First-principles calculations of the electronic properties of SiC-based bilayer and trilayer heterostructures

2018 ◽  
Vol 20 (38) ◽  
pp. 24726-24734 ◽  
Author(s):  
Song Li ◽  
Minglei Sun ◽  
Jyh-Pin Chou ◽  
Jie Wei ◽  
Huaizhong Xing ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Electronic Properties ◽  
Schottky Barrier ◽  
First Principles ◽  
Van Der Waals ◽  
Absorption Efficiency ◽  
First Principles Calculations ◽  
Barrier Heights

The tunable Schottky barrier heights and optical absorption efficiency in van der Waals SiC-based heterostructures are investigated.

scholarly journals First-Principles Calculations of Schottky Barrier Heights of Monolayer Metal/6H-SiC{0001} Interfaces

2006 ◽  
Vol 47 (11) ◽  
pp. 2690-2695 ◽  
Author(s):  
Shingo Tanaka ◽  
Tomoyuki Tamura ◽  
Kazuyuki Okazaki ◽  
Shoji Ishibashi ◽  
Masanori Kohyama
Keyword(s):  
Schottky Barrier ◽  
First Principles ◽  
First Principles Calculations ◽  
Barrier Heights

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.

First-principles study of NiSi2/HfO2interfaces: energetics and Schottky-barrier heights

2011 ◽  
Vol 44 (40) ◽  
pp. 405302
Author(s):  
T I Wong ◽  
M Yang ◽  
Y P Feng ◽  
D Z Chi ◽  
S J Wang
Keyword(s):  
Schottky Barrier ◽  
First Principles ◽  
Barrier Heights ◽  
First Principles Study

First-Principles Study of Ceramic Interfaces: Structures and Electronic and Mechanical Properties

2008 ◽  
Vol 403 ◽  
pp. 205-206
Author(s):  
Masanori Kohyama ◽  
Shingo Tanaka
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Tensile Tests ◽  
First Principles Calculations ◽  
Structure And Properties ◽  
Functional Theory ◽  
Barrier Heights ◽  
Metal Interfaces ◽  
Ceramic Interfaces ◽  
Metallic Species

First-principles calculations based on density-functional theory are powerful tools to investigate the structure and properties of ceramic interfaces. The Schottky-barrier heights of SiC/metal and Al2O3/metal interfaces have been examined, and significant effects of the interface stoichiometry (termination species) and metallic species have been found. Ab initio tensile tests have been applied to Al2O3/Cu and Al2O3/Ni interfaces, where the strength and features of failure also greatly depend on the interface stoichiometry and metallic species.

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