CdSe/CdTe interface band gaps and band offsets calculated using spin–orbit and self-energy corrections

2012 ◽  
Vol 177 (16) ◽  
pp. 1460-1464 ◽  
Author(s):  
M. Ribeiro ◽  
L.G. Ferreira ◽  
L.R.C. Fonseca ◽  
R. Ramprasad
Keyword(s):  
Band Gaps ◽  
Spin Orbit ◽  
Band Offsets ◽  
Self Energy

scholarly journals Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites

2015 ◽  
Vol 3 (17) ◽  
pp. 9232-9240 ◽  
Author(s):  
C. Katan ◽  
L. Pedesseau ◽  
M. Kepenekian ◽  
A. Rolland ◽  
J. Even
Keyword(s):  
Lattice Distortion ◽  
Band Gaps ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Many Body ◽  
Structural Distortions ◽  
Many Body Effects

Metal and halogen substitution in hybrid perovskites reveals the interplay between spin–orbit coupling, structural distortions and many-body effects controlling band-gaps.

Band Gaps, Band‐Offsets, Disorder, Stability Region, and Point Defects in II‐IV‐N 2 Semiconductors

2019 ◽  
Vol 216 (15) ◽  
pp. 1800875 ◽  
Author(s):  
Sai Lyu ◽  
Dmitry Skachkov ◽  
Kathleen Kash ◽  
Eric W. Blanton ◽  
Walter R. L. Lambrecht
Keyword(s):  
Point Defects ◽  
Stability Region ◽  
Band Gaps ◽  
Band Offsets

scholarly journals Many-body effects in semiconducting single-wall silicon nanotubes

2014 ◽  
Vol 5 ◽  
pp. 19-25 ◽  
Author(s):  
Wei Wei ◽  
Timo Jacob
Keyword(s):  
Binding Energies ◽  
Band Gaps ◽  
Many Body ◽  
Nanoscale Device ◽  
Strong Electron ◽  
Self Energy ◽  
Silicon Nanotubes ◽  
Particle Level ◽  
The Many ◽  
Silicon Based

The electronic and optical properties of semiconducting silicon nanotubes (SiNTs) are studied by means of the many-body Green’s function method, i.e., GW approximation and Bethe–Salpeter equation. In these studied structures, i.e., (4,4), (6,6) and (10,0) SiNTs, self-energy effects are enhanced giving rise to large quasi-particle (QP) band gaps due to the confinement effect. The strong electron−electron (e−e) correlations broaden the band gaps of the studied SiNTs from 0.65, 0.28 and 0.05 eV at DFT level to 1.9, 1.22 and 0.79 eV at GW level. The Coulomb electron−hole (e−h) interactions significantly modify optical absorption properties obtained at noninteracting-particle level with the formation of bound excitons with considerable binding energies (of the order of 1 eV) assigned: the binding energies of the armchair (4,4), (6,6) and zigzag (10,0) SiNTs are 0.92, 1.1 and 0.6 eV, respectively. Results in this work are useful for understanding the physics and applications in silicon-based nanoscale device components.

Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

2006 ◽  
Vol 74 (7) ◽  
Author(s):  
Juan E. Peralta ◽  
Jochen Heyd ◽  
Gustavo E. Scuseria ◽  
Richard L. Martin
Keyword(s):  
Energy Band ◽  
Band Gaps ◽  
Spin Orbit ◽  
Hybrid Functional

scholarly journals Hosting of surface states in spin–orbit induced projected bulk band gaps of W(1 1 0) and Ir(1 1 1)

2017 ◽  
Vol 29 (25) ◽  
pp. 255001 ◽  
Author(s):  
H J Elmers ◽  
D Kutnyakhov ◽  
S V Chernov ◽  
K Medjanik ◽  
O Fedchenko ◽  
...  
Keyword(s):  
Surface States ◽  
Band Gaps ◽  
Spin Orbit ◽  
Bulk Band

A thermoelastic model for strain effects on bandgaps and band offsets in heterostructure core/shell quantum dots

2019 ◽  
Vol 86 (3) ◽  
pp. 30401 ◽  
Author(s):  
Hilmi Ünlü
Keyword(s):  
Quantum Dots ◽  
Elastic Moduli ◽  
Band Gaps ◽  
Core Shell ◽  
Type Ii ◽  
Core Diameter ◽  
Band Offsets ◽  
Thermoelastic Model ◽  
Proposed Model ◽  
Core Band

A thermoelastic model is proposed to determine elastic strain effects on electronic properties of spherical Type I and Type II heterostructure core/shell quantum dots (QDs) as a function of dimensions of constituent semiconductors at any temperature. Proposed model takes into account the difference between lattice constants, linear expansion coefficients and anisotropy of elastic moduli (Young's modulus and Poisson's ratio) of constituent semiconductors, respectively. In analogous to lattice mismatch, we introduce so called the elastic anisotropy mismatch in heterostructures. Compressive strain acting on core (shell) side of heterointerfaces in CdSe/CdS, CdSe/ZnS, and ZnSe/ZnS QDs increases (decreases) as shell diameter is increased, which causes increase (decrease) in core bandgap as sell (core) diameter is increased in these nanostructures. Furthermore, there is a parabolic increase in conduction band offsets and core bandgaps in CdSe/CdS, CdSe/ZnS, and ZnSe/ZnS QDs and decrease in conduction band offset and core bandgap of ZnSe/CdS QD as core (shell) diameter increases for fixed shell (core) diameter. Comparison shows that using isotropic elastic moduli in determining band offsets and core band gaps gives better agreement with experiment than anisotropic elastic moduli for core bandgaps of CdSe/CdS, CdSe/ZnS, ZnSe/ZnS, and ZnSe/CdS core/shell QDs. Furthermore, we also show that the strain-modified two band effective mass approximation can be used to determine band offsets by using measured core band gaps in core/shell heterostructure QDs with Type II interface band alignment. Excellent agreement between predicted and measured core bandgaps in CdSe and ZnSe based core/shell QDs suggests that proposed model can be a good design tool for process simulation of core/shell heterostructure QDs.

Electronic structures of Zn1-xGaxO1-xNx and band offsets of ZnO/Zn1-xGaxO1-xNx heterojunction across the entire concentration range from first principles

2021 ◽  
Author(s):  
Tianjiao Li ◽  
Xiaojie Liu ◽  
Yin Wang ◽  
Ronggen Cao ◽  
Haitao Yin
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
Entire Concentration Range ◽  
Band Offsets ◽  
Optoelectronics Devices

Band offsets at the heterointerfaces play a key role in defining the functionality of optoelectronics devices. In this work, the band gaps of wurtzite Zn1-xGaxO1-xNx alloys and the band offsets...

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