First-principle calculation of the electronic structure, DOS and effective mass TlInSe2

2017 ◽  
Vol 31 (14) ◽  
pp. 1750155 ◽  
Author(s):  
N. A. Ismayilova ◽  
G. S. Orudzhev ◽  
S. H. Jabarov
Keyword(s):  
Electronic Structure ◽  
Effective Mass ◽  
Valence Band ◽  
Conduction Band ◽  
Density Of States ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
Effective Masses ◽  
Structure Density

The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe2 has been investigated by Quantum Wise within GGA. The calculated band structure by Hartwigsen–Goedecker–Hutter (HGH) pseudopotentials (psp) shows both the valence band maximum and conduction band minimum located at the T point of the Brillouin zone. Valence band maximum at the T point and the surrounding parts originate mainly from 6s states of univalent Tl ions. Bottom of the conduction band is due to the contribution of 6p-states of Tl and 5s-states of In atoms. Calculated DOS effective mass for holes and electrons are [Formula: see text], [Formula: see text], respectively. Electron effective masses are fairly isotropic, while the hole effective masses show strong anisotropy. The calculated electronic structure, density of states and DOS effective masses of TlInSe2 are in good agreement with existing theoretical and experimental results.

Electrons and holes in semiconductors

2021 ◽  
pp. 321-336
Author(s):  
Geoffrey Brooker
Keyword(s):  
Valence Band ◽  
Conduction Band ◽  
Band Theory ◽  
Effective Masses ◽  
Queue Model ◽  
Dirac Distribution ◽  
Incorrect Model ◽  
Group Velocities

“Electrons and holes in semiconductors” applies band theory to electrons in the conduction band, and to holes in the valence band. Holes are described by an upside-down Fermi–Dirac distribution. An incorrect model (cinema-queue model) for a hole is discredited and replaced by a correct discussion. Both (conduction-band) electrons and (valence-band) holes are examples of quasi-particles. Both can be assigned their own group velocities and effective masses.

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