Electronic structure and effective masses of TlInSe₂ under pressure

Abstract

We have studied the band structure and the band gap closure of TlInSe 2 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 TlInSe 2 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.

Neutron diffraction study of the crystal structure of TlInSe2 at high pressure

“…1 The neutron diffraction patterns of TlInSe 2 show tetragonal phase stability over the whole investigated range of pressure, which well correlates with the results of calculations effect of pressure on the band structure. 12 In Fig. 2, the unit cell parameters as functions of pressure presented in the range of P = 0-3.3 GPa at room-temperature.…”

Na Atomunun TlInSe2 ve TlInTe2 Bileşikleri Üzerindeki Etkisi

“…It is indicated that TlInTe2 has a direct and indirect band gap energy whose energy are 1.02 eV and 1.03 eV respectively. Moreover, the reported band gap values of TlInSe2 are 1.02 eV [19], 1.10 eV [20], 1.35 eV and 1.07 eV [21]. The reported band gap values for TlInTe2 are 1.03 eV and 0.99 eV [21], 1.13 eV and 0.97 eV [22].…”

Comprehensive DFT investigation of ternary thallium tetragonal crystals: assessing their viability for solar cell applications

“…Considerable research efforts have been devoted to the study of TlInSe 2 , as it is a promising material for optoelectronic applications. Theoretical investigations have employed density functional theory (DFT) calculations to investigate the electronic structure, optical characteristics, phonon properties, and thermal conductivity of TlInSe 2 [4][5][6][7]. On the experimental side, various techniques have been used to grow thin films of TlInSe 2 [7][8][9][10].…”