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 Van der Waals grapgene/MoS2 heterostructure: Tuning the electronic properties and Schottky barrier by biaxial strain

2021 ◽  
Author(s):  
Qinglong Fang ◽  
Min Li ◽  
Xumei Zhao ◽  
Lin Yuan ◽  
Boyu Wang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Schottky Barrier ◽  
First Principles ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
First Principles Calculations ◽  
Biaxial Strain ◽  
Interlayer Interaction

First principles calculations are performed to study the effects of the interlayer distance and biaxial strain on electronic properties and contact properties of graphene/MoS2 heterostructures. The interlayer interaction is weakened...

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.

scholarly journals Electric field induced electronic properties modification of ZrS2/HfS2 van der Waals heterostructure

RSC Advances ◽  
2017 ◽  
Vol 7 (24) ◽  
pp. 14625-14630 ◽  
Author(s):  
Jimin Shang ◽  
Shuai Zhang ◽  
Xuerui Cheng ◽  
Zhongming Wei ◽  
Jingbo Li
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructure

By using first-principles calculations, we investigate the electronic properties of a ZrS2/HfS2 heterostructure modulated by an external electric field.

ZnO/g-GeC van der Waals heterostructure: novel photocatalyst for small molecule splitting

2019 ◽  
Vol 7 (16) ◽  
pp. 4791-4799 ◽  
Author(s):  
Xu Gao ◽  
Yanqing Shen ◽  
Yanyan Ma ◽  
Shengyao Wu ◽  
Zhongxiang Zhou
Keyword(s):  
Electronic Properties ◽  
Small Molecule ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructure ◽  
Photocatalytic Performances

First principles calculations by PBE and hybrid HSE06 functional are performed to explore the electronic properties and photocatalytic performances of ZnO/graphene-like (g-GeC) vdWHs.

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
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