An electronic model for self-assembled hybrid organic/perovskite semiconductors: reverse band edge electronic states ordering and spin-orbit coupling

TL;DR

This study uses density functional theory to analyze hybrid organic/perovskite semiconductors, revealing reverse band edge ordering and significant spin-orbit effects that influence their optical properties.

Contribution

It provides a detailed electronic and optical analysis of hybrid perovskites, highlighting the reverse band edge ordering and spin-orbit coupling effects using a specific material model.

Findings

Optical process governed by three active Bloch states at Γ point

Reverse ordering of band edges compared to tetrahedral semiconductors

Giant spin-orbit coupling effects inferred from symmetry analysis

Abstract

Based on density functional theory, the electronic and optical properties of hybrid organic/perovskite crystals are thoroughly investigated. We consider the mono-crystalline 4FPEPI as material model and demonstrate the optical process is governed by three active Bloch states at the {\Gamma} point of the reduced Brillouin zone with a reverse ordering compared to tetrahedrally bonded semiconductors. Giant spin-orbit coupling effects and optical activities are subsequently inferred from symmetry analysis.