Electrical and thermal properties of 2D semimetallic transition metal dichalcogenides TiSe2 and ZrTe2

2D materials have manifested a variety of interesting electrical and thermal properties. In this work, we have investigated the electrical and thermal properties of semi-metallic TiSe2 and ZrTe2 using density functional theory calculations. The effect of several exchange-correlation potentials on the band structure and thermoelectric properties has been investigated. We have also shown that tensile strain will open a gap and cause a corresponding non-linear change in electrical transport properties of these materials. Finally phonons and thermal conductivity of ZrTe2 were calculated, and its thermoelectric properties assessed.