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

The electronic structure, density of states (DOS), effective mass are calculated for tetragonal TlInSe 2 from first principle in the framework of density functional theory (DFT). The electronic structure of TlInSe 2 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 TlInSe 2 are in good agreement with existing theoretical and experimental results.