화학공학소재연구정보센터
Applied Surface Science, Vol.390, 377-384, 2016
Quasi-particle energies and optical excitations of ZnS monolayer honeycomb structure
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 electronic properties were analyzed at three levels of many-body GW approach (G(0)W(0), GW(0) and GW) constructed over a Generalized Gradient Approximation functional. Our results indicate that ZnS sheet has a direct band gap at the F-point. Also it is seen that inclusion of electron electron interaction does not change the sort of direct semiconducting band gap in ZnS sheet. The optical properties and excitonic effects of these materials are investigated using the Bethe-Salpeter equation (BSE) approach. The formation of first exciton peaks at 3.86, 4.26, and 4.57 eV with large binding energy of 0.36, 0.49 and 0.73 eV using G(0)W(0) + BSE, GW(0) + BSE and GW + BSE, respectively, was observed. We show that the optical absorption spectrum of 2D ZnS structure is dominated by strongly bound Frenkel excitons. The enhanced excitonic effects in the ZnS monolayer sheet can be useful in designing optoelectronic applications. (C) 2016 Elsevier B.V. All rights reserved.