Electronic and optical properties of TiCoSb under different pressures

The electronic structure and optical properties of TiCoSb are studied by the first-principles calculation. It is found that the band gaps increase with the pressure increasing. It is noted that the increase of the band gap is due to the electrons of Ti 3d and Co 3d of the valence band (VB) shifting away from the Fermi level. Our calculation indicates that TiCoSb has the large density of state near the Fermi level; moreover, the changes of the density of states near the Fermi level mainly are caused by Ti 3d and Co 3d under the different pressures. It is noted that the absorption edge increases with an increase of pressure. As pressure increases, the static dielectric constants ε1(0) decrease. All peaks of the imaginary part of the dielectric function ε2(ω) move towards higher energies within increasing pressure. - Graphical abstract: The first peak positions of the absorption spectrum increase and shift the high energy with an increase of pressure. The buleshift of the absorption edge could be observed. Highlights: ► It is noted that the increase of the band gap is due to the electrons of Ti 3d and Co 3d of VB moving away from the Fermi level. ► It is noted that the absorption edge increases with an increase of pressure. ► As pressure increases, the static dielectric constant ε1(0) decreases. ► All peaks of the imaginary part of the dielectric function ε2(ω) move to wards higher energies within creasing pressure.