Investigation of adatom adsorption on single layer buckled germanium selenide

A recent study of Hu et al. [1] predicted that 2D single layer of asymmetric washboard germanium selenide is found to be stable and display semiconducting properties. Motivating from this study, we have shown that another phase, which is 2D buckled honeycomb germanium selenide, is also stable. This phase exhibits semiconducting behavior with a band gap of 2.29 eV. Furthermore, on the basis of the first principles, spin-polarized density functional calculations, we investigate the effect of selected adatoms adsorption on the b-GeSe single layer. The adatoms Se, Ge, S, Si, C, Br and P are chemisorbed with significant binding energy where this effects modify the electronic structure of the single layer buckled GeSe locally by tuning the band gap. Net integer magnetic moment can be achieved and b-GeSe attains half metallicity through the adsorption of Si, Ge, P and Br. (C) 2016 Elsevier B.V. All rights reserved.