A semi-empirical tight-binding theory of the electronic structure of semiconductors

1982 ◽  
Vol 43 (9) ◽  
pp. iii
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Binding Theory ◽  
Semi Empirical

Electronic Structure of Vacancy-Phosphorus Impurity Complexes in Silicon

1989 ◽  
Vol 163 ◽  
Author(s):  
Hongqi Xu ◽  
U. Lindefelt
Keyword(s):  
Electronic Structure ◽  
Function Method ◽  
Energy Levels ◽  
Tight Binding ◽  
Nearest Neighbour ◽  
Binding Theory ◽  
Self Consistent ◽  
Phosphorus Impurity ◽  
Semi Empirical ◽  
Shed Light

AbstractWe present a systematic theoretical investigation on four vacancy-phosphorus impurity complexes in silicon, i.e., a vacancy with one through four phosphorus impurities on the nearest neighbour sites of the vacancy, using a semi-empirical self-consistent tight-binding theory. The calculations are based on the Lanczos-Haydock recursion Green’s function method. The predicted energy levels in the band gap for the five cases, the isolated Si vacancy and the four complexes, show a remarkable regularity. We shed light on this regularity by relating it to the localization of the wavefunctions on the Si and P atoms surrounding the vacancy. We compare our results with experimental work.

Electronic structure of strained layer superlattices from tight binding theory

1988 ◽  
Vol 4 (4-5) ◽  
pp. 511-513 ◽  
Author(s):  
H. Rücker ◽  
F. Bechstedt ◽  
R. Enderlein ◽  
D. Hennig ◽  
S. Wilke
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Binding Theory ◽  
Strained Layer ◽  
Strained Layer Superlattices

ab-initio tight-binding theory for the electronic structure

1990 ◽  
Vol 117-118 ◽  
pp. 297-299
Author(s):  
F. Liu ◽  
S.N. Khanna ◽  
P. Jena
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Tight Binding ◽  
Binding Theory

Tight Binding Modelling of Energy Band Structure in Nitride Heterostructures

2008 ◽  
Vol 8 (2) ◽  
pp. 540-548 ◽  
Author(s):  
Özden Akıncı ◽  
H. Hakan Gürel ◽  
Hilmi Ünlü
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Nearest Neighbor ◽  
Good Description ◽  
Energy Levels ◽  
Tight Binding ◽  
Binding Theory ◽  
Orbit Splitting ◽  
Atomic Energy Levels

We studied the electronic structure of group III–V nitride ternary/binary heterostructures by using a semi-empirical sp3s* tight binding theory, parametrized to provide accurate description of both valence and conductions bands. It is shown that the sp3s* basis, along with the second nearest neighbor (2NN) interactions, spin-orbit splitting of cation and anion atoms, and nonlinear composition variations of atomic energy levels and bond length of ternary, is sufficient to describe the electronic structure of III–V ternary/binary nitride heterostructures. Comparison with experiment shows that tight binding theory provides good description of band structure of III–V nitride semiconductors. The effect of interface strain on valence band offsets in the conventional Al1−xGaxN/GaN and In1−xGaxN/GaN and dilute GaAs1−xNx/GaAs nitride heterostructures is found to be linear function of composition for the entire composition range (0 ≤ x ≤ 1) because of smaller valence band deformations.

Optical Signature of the GaN (1010) Surface

1996 ◽  
Vol 449 ◽  
Author(s):  
C. Noguez ◽  
R. Esquivel-Sirvent ◽  
D. R. Alfonso ◽  
S. E. Ulloa ◽  
D. A. Drabold
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dielectric Response ◽  
Theoretical Study ◽  
Tight Binding ◽  
Electronic Transitions ◽  
Surface Electronic Structure ◽  
Optical Signature ◽  
Tight Binding Method ◽  
Semi Empirical

ABSTRACTWe present a theoretical study of the optical properties of the GaN (1010) surface. We employed a semi-empirical tight-binding method to calculate the surface electronic structure. The parameters were adjusted to reproduce the correct band structure of the bulk wurzite GaN. These parameters were interpolated to the surface using Harrison’s rule. From the surface electronic structure the surface dielectric response was obtained. The dielectric response is analized in terms of surface-surface, and surface-bulk electronic transitions.

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