Abstract
Abstract We have studied the band structure and the band gap closure of TlInSe2 under pressure in the range of 0 GPa to 21 GPa, by employing the first-principles method based on the density functional theory. We discuss the possible metallic transition in the tetragonal phase of TlInSe2 crystal. Our calculation results show that the value of the pressure at the crossover from the direct to the indirect gap is found to be 8 GPa. The “semiconductor-metal” transition is determined to occur at 14 GPa. The study of the pressure effect on the effective masses for semiconductor state shows that with increasing pressure, the effective masses of holes and electrons decrease and the anisotropy of effective masses of holes is weakening.
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