Electronic properties and defect levels induced by group III substitution–interstitial complexes in Ge

2019 ◽  
Vol 54 (15) ◽  
pp. 10798-10808 ◽  
Author(s):  
E. Igumbor ◽  
G. M. Dongho-Nguimdo ◽  
R. E. Mapasha ◽  
W. E. Meyer
Keyword(s):  
Electronic Properties ◽  
Group Iii ◽  
Defect Levels

Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

2007 ◽  
Vol 996 ◽  
Author(s):  
Peter Broqvist ◽  
Alfredo Pasquarello
Keyword(s):  
Oxygen Vacancy ◽  
Optical Absorption ◽  
Total Energy ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Structural And Electronic Properties ◽  
Defect Levels ◽  
Hybrid Density Functional

AbstractWe study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.

Electronic Properties and Defect Levels Induced by n/p-Type Defect-Complexes in Ge

2021 ◽  
Author(s):  
Emmanuel Igumbor ◽  
Okikiola Olaniyan ◽  
Guy Moise Dongho-Nguimdo ◽  
Edwin Mapasha ◽  
Sohail Ahmad ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Defect Complexes ◽  
Type Defect ◽  
Defect Levels

Epoxy monomer adsorption on Group III (B, Al, Ga) nitride nanotubes: vdW-DF studies on mechanical and electronic properties

2014 ◽  
Vol 67 ◽  
pp. 127-143 ◽  
Author(s):  
M.D. Ganji ◽  
N. Sharifi ◽  
A. Fereidoon ◽  
M. Ghorbanzadeh Ahangari
Keyword(s):  
Electronic Properties ◽  
Group Iii ◽  
Epoxy Monomer

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 Electronic properties of group III-A nitride sheets by molecular simulation

2010 ◽  
Vol 7 (7-8) ◽  
pp. 2252-2254 ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Martín Salazar Villanueva ◽  
Heriberto Hernández Cocoletzi
Keyword(s):  
Electronic Properties ◽  
Molecular Simulation ◽  
Group Iii

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.

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