B. Thapa a,b, P.K. Patra a, Abeer E. Aly c,d, M. Das b, A. Shankar b,*
الملخص الانجليزي
Based on density functional theory, the first-principles calculations are carried out to study the optoelectronic
properties of CdSe2 under hydrostatic pressure. The GGA calculation predicts the energy band gap of 0.546 eV
that has been enhanced to 1.473 eV due to the inclusion of mBJ functional in the study. The current theoretical
calculations present semiconductor to metal transitions at 5.1 GPa for GGA and 8.1 GPa for mBJ functional. The
application of pressure (10 GPa and 8 GPa) has also successfully reproduced better optical responses like
refractive index, reflectivity, and optical conductivity with an enhanced absorption coefficient of 4.867 × 105
cm 1. Their optical and electronic properties are of particular interest and suitable for applications in optoelectronics
as photovoltaic devices, light emitters, and detectors.
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