Open AccessAb INITIO INVESTIGATION OF AgGaS2 and AgGaSe2
Author(s) -
N. N. Omehe N. N. Omehe,
Omamoke O. E. Enaroseha
Publication year - 2019
Publication title -
international journal of engineering applied science and technology
Language(s) - English
Resource type - Journals
ISSN - 2455-2143
DOI - 10.33564/ijeast.2019.v04i05.052
Subject(s) - ab initio , materials science , computational chemistry , chemistry , organic chemistry
The electronic structure optimization, electronic band structure, density of states and orbital decomposition of the density of states has been computed for AgGaS2 and AgGaSe2. The calculations were done employing the density functional theory (DFT), using the pseudopotential method with projector augmented wave (PAW). The LDA+U technique was used for the computations. The result of the optimization was found to be in good agreement with experimental findings. The results of the computations showed both materials to be semiconductors with direct band gap values of 1.82 eV and 1.25 eV for AgGaSe2 and AgGaS2 respectively. The calculated density of states and partial density of states revealed that the Ga-4s orbital has the highest energy while the Ga-3p orbital is the least in energy.