Modulation of the optoelectronic properties of CdSe2

• Published in: Computational Condensed Matter Vol. 33; p. e00745
• Main Authors: Thapa, B., Patra, P.K., Aly, Abeer E., Das, M., Shankar, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-12-2022
• Subjects: Absorption coefficient; Dielectric; GGA; mBJ; Transition metal dichalcogenides; GGA; Absorption coefficient; mBJ; Transition metal dichalcogenides; Dielectric
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2022.e00745

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.