The band structure of a layered Hg3TeCl4 crystal formed by energy states of HgCl2 and HgTe crystals

The ab‐initio calculated band structure of a not as yet investigated orthorhombic Hg3TeCl4 crystal (Pbca, D152h) was analyzed by means of the elementary energy‐bands concept. It was demonstrated that this band structure originates from that of a layered HgCl2 dielectric deformed by the presence of the HgTe structural elements. Further, it was revealed that the valence band of Hg3TeCl4 is composed of the 8‐branch elementary energy bands corresponding to the actual Wyckoff position c (x, y, z) of D152h group that indicates the presence of ionic and covalent contributions to the chemical bonding in the crystal. The existence of Davydov splitting in the 8‐branch elementary energy band situated in the low‐energy range of the valence band was observed, which is typical for layered crystals with a weak interlayer interaction between translationally nonequivalent structural units. It was shown that the anisotropy of the electron and hole effective masses does not correspond to the macroscopic anisotropy of the crystal and an explanation of this behaviour was proposed. The obtained parameters of the crystal (direct energy gap Eg = 2.49 eV as well as values of the estimated electron effective masses) indicate that it could find an application in optoelectronics. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)