scholarly journals Schottky barrier formation and band bending revealed by first- principles calculations

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Yang Jiao ◽  
Anders Hellman ◽  
Yurui Fang ◽  
Shiwu Gao ◽  
Mikael Käll
Keyword(s):  
Schottky Barrier ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Bending ◽  
Barrier Formation

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.

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.

Investigation of energy band alignments and interfacial properties of rutile NMO2/TiO2 (NM = Ru, Rh, Os, and Ir) by first-principles calculations

2017 ◽  
Vol 19 (43) ◽  
pp. 29583-29593 ◽  
Author(s):  
Chen Yang ◽  
Zong-Yan Zhao
Keyword(s):  
Electron Transfer ◽  
Electric Field ◽  
Dft Calculations ◽  
First Principles ◽  
Energy Band ◽  
Internal Electric Field ◽  
First Principles Calculations ◽  
Band Bending ◽  
Efficient Separation ◽  
Band Alignments

By using DFT calculations, NMO2/TiO2 hetero-structures show upward band bending, forming an electron depletion layer. The strong internal electric field generated by interfacial electron transfer leads to an efficient separation of photo-generated carriers.

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