Electronic and optical properties of defect chalcopyrite HgAl2Se4

The structural, electronic and optical properties of HgAl2Se4 are investigated using the full potential linear augmented plane wave method based on density functional theory. The calculated structural parameters using LDA are in excellent agreement with the available experimental result. The obtained energy band gap (2.24 eV) using EV-GGA approximation is in excellent agreement with experimental data (2.20 eV). Variation in the energy band gap as a function of the unit cell lattice parameter has been studied. The optical properties show a considerable anisotropy, which makes this compound very useful for various linear–nonlinear optical devices.

► FP-LAPW study of structural, electronic and optical properties of HgAl2Se4. ► Employed LDA, PBE-GGA and EV-GGA approximations for exchange-correlation effects. ► Calculated structural parameters in excellent agreement with experimental data. ► Calculation shows HgAl2Se4 to be a direct wide band gap semiconductor. ► Being anisotropic HgAl2Se4 is useful for linear–nonlinear optical devices.