Quasi-particle energies and optical excitations of ZnS monolayer honeycomb structure

摘要: Abstract Using ab-initio density functional theory calculations combined with many-body perturbation formalism we carried out the electronic structure and optical properties of 2D graphene-like ZnS structure. The were analyzed at three levels GW approach (G 0 W , GW) constructed over a Generalized Gradient Approximation functional. Our results indicate that sheet has direct band gap Γ -point. Also it is seen inclusion electron–electron interaction does not change sort semiconducting in sheet. excitonic effects these materials are investigated using Bethe-Salpeter equation (BSE) approach. formation first exciton peaks 3.86, 4.26, 4.57 eV large binding energy 0.36, 0.49 0.73 eV G  + BSE,  + BSE GW + BSE, respectively, was observed. We show absorption spectrum dominated by strongly bound Frenkel excitons. enhanced monolayer can be useful designing optoelectronic applications.