Defects can strongly influence the electronic properties of semiconducting materials, particularly in 2D or quasi-2D configurations, because of the reduced screening environment. Here, we study the structural and optoelectronic properties of defects within monolayer germanium monochalcogenides. Using reactive molecular dynamics to simulate various mechanisms for defect formation, we identify characteristic defects that occur within the monolayer. Additionally, we apply first-principles many-body perturbation theory within the GW/BSE approximation to investigate the influence of selected defects on the optoelectronic properties of the materials. We determine that the optoelectronic properties are significantly influenced by the presence of these defects.

Molecular dynamics and many-body perturbation theory analysis of defects in monolayer germanium monochalcogenides

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.