Non‐standard anisotropy of the energy spectrum of a layered TlGaSe2 crystal

Abstract

AbstractThe ab initio band structure calculations of the TlGaSe2 crystal in the framework of DFT, within LDA were performed using the relevant Brillouin zone for the base‐centered monoclinic lattice. It was shown that the main features of this structure can be obtained in the framework of the elementary energy bands concept, taking into account the existence of the Davydov splitting that is the consequence of structural properties of TlGaSe2.The obtained results confirm that TlGaSe2 is an indirect band‐gap material, however, an additional local minimum of the conduction band in the Γ point is located both in a near energetic and near k‐space distance from the absolute minimum. It was shown that TlGaSe2 is the next example of a layered semiconductor for which an universal anisotropy of the energy spectrum branches that coincide with its mechanical anisotropy cannot be established.