Interfaces Between Graphene‐Related Materials and MAPbI3: Insights from First‐Principles

Abstract

Given the unique and complementary properties of halide perovskites and graphene, it has been a natural step to explore their combination for novel high-performance solar cells. Within this research news the latest theoretical and computational works on interfaces between the prototype perovskite absorber methylammonium lead triiodide (CH3NH3PbI3) and graphene related materials (GRMs) are reviewed. In particular, recent works based on quantum-mechanical calculations from first-principles that probe the structural and electronic properties of interfaces between CH3NH3PbI3, pristine graphene, graphene-oxide, and reduced graphene-oxide are reviewed. How these studies investigate the fundamental mechanisms by which GRMs can improve perovskite based photovoltaics, and how these relate to the several available experimental studies that have clearly shown the positive effects of GRMs on both the charge extraction rates, and the stability of perovskite solar cells are discussed. Finally, the main challenges that remain to be addressed in order to model more realistic systems and further unravel the atomic-scale details that underlie the properties of GRM/perovskite interfaces are discussed