Band gap tuning in HgTe through uniaxial strains

• Uniaxial strain impact on the electronic properties of HgTe is studied by DFT.
• Uniaxial strain manipulate the local lattice structure along the same direction
• Uniaxial strain changes HgTe to an “indirect” zero band gap semimetal.
• A positive band gap is opened by uniaxial strain in HgTe.

The impact of uniaxial strain along the [111] direction on the structural and electronic properties of bulk HgTe in the zinc blende is studied by DFT. Uniaxial strain can effectively manipulate the local lattice structure along the same direction. The transformation may be caused to form the graphite-like structure in large compression and the layered one under stretching. Meanwhile, the conductive band minimum (CBM) and valence band maximum (VBM) are gradually shifted to form the indirect band structures. Further, the band gap is opened in HgTe for the significant stretching, The uniaxial compression only changes the coordination of HgTe by maintaining the semi-metallic properties.