Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n = 1–8)

2013 ◽  
Vol 67 (7) ◽  
Author(s):  
Yan-Fang Li ◽  
Yang Li ◽  
Xiao-Yu Kuang
Keyword(s):  
Electronic Properties ◽  
Gold Clusters ◽  
Group Iii ◽  
Structural And Electronic Properties ◽  
Metal Doped

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

Plane-wave pseudopotential study on mechanical and electronic properties for group III-V binary phases

2002 ◽  
Vol 743 ◽  
Author(s):  
S. Q. Wang ◽  
H. Q. Ye
Keyword(s):  
Bulk Modulus ◽  
Electronic Properties ◽  
Density Functional ◽  
High Pressures ◽  
Lattice Structure ◽  
Structure Variation ◽  
Group Iii ◽  
Zinc Blende ◽  
Structural And Electronic Properties ◽  
Atom Configuration

ABSTRACTThe result of first-principles density functional calculations of the bulk modulus and related structural and electronic properties of the total 25 group III-V binary phases with zinc-blende and wurtzite structures are presented. The behavior of energy band structure variation under high pressures is also studied. It is found that the bulk modulus is more sensitive to the local atom configuration than the lattice structure. The crystallographic geometry plays an important role in the electronic property of these phases.

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.

Evolution of the structural and electronic properties of small alkali metal-doped aluminum clusters

2017 ◽  
Vol 1099 ◽  
pp. 55-63 ◽  
Author(s):  
K.O. Alcantar-Medina ◽  
M. Herrera-Trejo ◽  
A. Tlahuice-Flores ◽  
S. Martinez-Vargas ◽  
J. Oliva ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Electronic Properties ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Metal Doped
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