scholarly journals Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study

2019 ◽  
Vol 3 (8) ◽  
Author(s):  
Yoyo Hinuma ◽  
Tomoya Gake ◽  
Fumiyasu Oba
Keyword(s):  
First Principles ◽  
Band Alignment ◽  
Group Iii ◽  
First Principles Study ◽  
Related Group

Adsorption of gas molecules on group III atoms adsorbed g-C3N4: A first-principles study

Vacuum ◽  
2020 ◽  
Vol 175 ◽  
pp. 109293 ◽  
Author(s):  
Kaifei Bai ◽  
Zhen Cui ◽  
Enling Li ◽  
Yingchun Ding ◽  
Jiangshan Zheng ◽  
...  
Keyword(s):  
First Principles ◽  
Group Iii ◽  
First Principles Study ◽  
Gas Molecules

Comparative first principles study of ZnO doped with group III elements

2016 ◽  
Vol 688 ◽  
pp. 368-375 ◽  
Author(s):  
Mohamed Khuili ◽  
Nejma Fazouan ◽  
Hassna Abou El Makarim ◽  
Ghizlane El Halani ◽  
El Houssine Atmani
Keyword(s):  
First Principles ◽  
Group Iii ◽  
First Principles Study

scholarly journals First-principles investigation on electronic properties and band alignment of group III monochalcogenides

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Chongdan Ren ◽  
Sake Wang ◽  
Hongyu Tian ◽  
Yi Luo ◽  
Jin Yu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Band Alignment ◽  
Future Application ◽  
Type I ◽  
Semiconducting Materials ◽  
Group Iii ◽  
Theoretical Support ◽  
Dirac Materials ◽  
Structural And Electronic Properties

Abstract Using first-principles calculations, we investigated the electronic properties and band alignment of monolayered group III monochalcogenides. First, we calculated the structural and electronic properties of six group III monochalcogenides (GaS, GaSe, GaTe, InS, InSe, and InTe). We then investigated their band alignment and analysed the possibilities of forming type-I and type-II heterostructures by combining these compounds with recently developed two-dimensional (2D) semiconducting materials, as well as forming Schottky contacts by combining the compounds with 2D Dirac materials. We aim to provide solid theoretical support for the future application of group III monochalcogenides in nanoelectronics, photocatalysis, and photovoltaics.

Electronic properties of Janus MXY/graphene (M = Mo, W; X ≠ Y = S, Se) van der Waals structures: a first-principles study

2020 ◽  
Vol 22 (44) ◽  
pp. 25675-25684
Author(s):  
Shiqiang Yu ◽  
Wei Wei ◽  
Fengping Li ◽  
Baibiao Huang ◽  
Ying Dai
Keyword(s):  
Dipole Moment ◽  
Electronic Properties ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
First Principles Study ◽  
Intrinsic Dipole Moment

The intrinsic dipole moment is a crucial factor for the interlayer band alignment and the contact nature.

The InSe/SiH type-II van der Waals heterostructure as a promising water splitting photocatalyst: a first-principles study

2020 ◽  
Vol 22 (37) ◽  
pp. 21436-21444
Author(s):  
Wei Sheng ◽  
Ying Xu ◽  
Mingwei Liu ◽  
Guozheng Nie ◽  
Junnian Wang ◽  
...  
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
High Efficiency ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

The type-II band alignment promotes InSe/SiH as a high efficiency photocatalyst for water splitting in visible light.

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