First-principles study of the stability, electronic and optical properties of CdTe under hydrostatic pressure

Highlights: • The effect of hydrostatic pressure on the stability, electronic and optical proeprties of CdTe is studied. • At high pressure (5.76 GPa), CdTe is still dynamically stable. • The band gap of CdTe is well predicted through the hybrid functional HSE06. CdTe is a promising candidate material for stable and high efficiency thin-film solar cells. In the present study, we systematically investigated the effect of hydrostatic pressure on the stability, electronic and optical properties of CdTe based on density functional theory (DFT). From the calculations of phonon dispersions, CdTe is still dynamically stable at high pressure (5.76 GPa). An increase in the band gap is found for CdTe under different pressure conditions, which agrees well with the available experimental results. Moreover, the optical absorption coefficient of CdTe with under pressure is reduced in the visible light region.