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

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.

Automated summary

In this study, the effect of hydrostatic pressure on the stability, electronic, and optical properties of CdTe was systematically investigated using density functional theory (DFT). The calculations showed that CdTe remains dynamically stable at high pressure, with an increased band gap and reduced optical absorption coefficient in the visible light region. These findings are consistent with previous experimental results and indicate CdTe's potential for application in stable and high-efficiency thin-film solar cells.