Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering

TL;DR

This study explores how surface engineering with various 2D materials can tune the bandgap and improve the energy stability of organic-inorganic halide perovskites, offering insights for enhanced optoelectronic applications.

Contribution

It systematically investigates the effects of different 2D monolayers on perovskite stability and bandgap, proposing encapsulation as a method for tuning properties.

Findings

BN monolayer enhances room temperature stability of MAPbI3

Achieved a bandgap of approximately 1.6 eV with BN encapsulation

Maximum absorption coefficient of 4.9 x 10^4 cm^-1 at 2.8 eV

Abstract

Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron- nitiride (BN) and graphene monolayers on band-gap and energy stability of organic-inorganic halide perovskites. We found that MAPbI3ML deposited on BN-ML shows room temperature stability (-25 meV~300K) with an optimal bandgap of ~1.6 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 x 104 cm-1 achieved at 2.8 eV photon energy. On the basis of our calculations, we suggest that the encapsulation of an organic-inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.