Theoretical investigation of optoelectronic properties of BeCP2 – A photovoltaic compound.

Current work deal with the theoretical investigation of electronic and optical properties of BeCP2 chalcopyrite semiconductor compound by adopting the density functional theory (DFT) that rely on FP-LAPW (full-potential linearized augmented plane wave) method. Electronic properties are computed by band structure and density of state (DOS) spectra that gives the 1.4 eV band gap of the compound. Through the computations of optical properties, we calculated the integrated absorption coefficient, which gives the value 102.45 (×104 eV/cm). All the electronic and optical responses are investigated by Tran-Blaha modified Becke Johnson potential (TB-mBJ) for yielding accuracy is results. Obtained results affirm the usefulness of BeCP2 chalcopyrite in photovoltaic applications. [ABSTRACT FROM AUTHOR]