^aDepartment of Physics, Banasthali Vidyapith, Rajasthan (India) 304022

^bDepartment of Physics, Agra College, Agra (India) 282002

^cDepartment of Computer Engineering and Applications, G. L. A. University, Mathura (India) 281406

^dDivision of Research & Innovation, School of Applied and Life Sciences, Uttaranchal University, Uttarakhand, Dehradun - 248007 (India)

e University Centre for Research & Development, Department of Physics, Chandigarh University, Mohali, Punjab – 140413, India

The ab-initio calculations have been executed for structural, electronic and optical properties of LiAlTe2, LiGaTe2 and LiInTe2 chalcopyrite structured solids and these calculations are grounded on the principle of density functional theory employed into the full potential augmented plane wave method. The computed lattice constants oscillating from a = 6.257 Å to 6.450 Å and c = 12.044 Å to 12.256 Å for LiXTe2 (X=Al, Ga and In) and also these values consistent with experimentally existed lattice constants. From the study of electronic band-gap, it confirms that these compounds are good semiconductors with direct band-gaps from 2.22 eV, 1.48 eV and 1.61 eV for LiXTe2 (X=Al, Ga and In).

The result of optical properties confirms that these chalcopyrite semiconductors can be the fortunate compounds for the photovoltaic applications.