Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

TL;DR

This study uses first-principles calculations to show that heterostructure engineering in 2D halide perovskites improves stability and transport properties, with tunable bandgaps suitable for optoelectronic and photovoltaic applications.

Contribution

It demonstrates that engineered heterostructures enhance stability and transport in 2D perovskites, offering tunable electronic properties for device applications.

Findings

Enhanced energetic stability through heterostructure engineering

Transport properties comparable to bulk perovskites

Broad tunable bandgaps and high visible spectrum absorption

Abstract

Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions (2D) of organic-inorganic halide perovskites promises an exciting opportunity to tune their electronic properties. Here, we explore the effect of reduced dimensionality and heterostructure engineering on the intrinsic material properties, such as energy stability, bandgap and transport properties of 2D hybrid organic-inorganic halide perovskites using first-principles density functional theory. We show that the energetic stability is significantly enhanced by engineered perovskite heterostructures that also possess excellent transport properties similar to their bulk counterparts. These layered chemistries also demonstrate the advantage of a broad range of tunable bandgaps and high-absorption coefficient in the visible spectrum. The proposed 2D heterostructured material holds potential for nano-optoelectronic devices as well as for effective photovoltaics.