Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene

Abstract

We have performed first-principles calculations based on density functional theory to investigate the doping characteristics of 31 different adatoms on stanene monolayer, which includes the elements of alkali metals (AM), alkaline earth metals (AEM), transition metals (TMs), and groups III–VII. The most stable configurations of all the dopants have been explored by calculating and comparing binding energies of all the possible binding sites. To comment on the uniform distribution of adatoms on stanene, the adsorption energies (Eads) of adatoms have been compared with their experimental cohesive energies (Ec) in the bulk phase. A further comparison reveals that the binding energies of most of the studied adatoms on stanene are much stronger than other group IV monolayers. Apart from structural and binding characteristics, bond lengths, adatom–adatom distance, charge-transfer mechanism, electronic properties, and work function have also been explored in pristine and doped monolayers. The strong adsorption o...