Prediction and Simulation of 2D Hybrid Organic-Inorganic Perovskites for Novel Quantum Technology Applications: A First Principles Approach
Title: Prediction and Simulation of 2D Hybrid Organic-Inorganic Perovskites for Novel Quantum Technology Applications: A First Principles Approach
DNr: NAISS 2024/22-414
Project Type: NAISS Small Compute
Principal Investigator: Roghayeh Imani <>
Affiliation: Luleå tekniska universitet
Duration: 2024-03-20 – 2025-04-01
Classification: 10304


Quantum technology, a burgeoning field at the forefront of scientific research and technological innovation, harnesses the fundamental principles of quantum mechanics to develop revolutionary technologies with unprecedented capabilities. At the heart of many quantum technologies lie semiconductors, materials that exhibit unique quantum properties crucial for enabling quantum phenomena to be exploited for practical applications. Therefore, currently, the discovery of new quantum semiconductors with unique quantum properties lies at the heart of development of Quantum technologies. Among possible quantum materials, two-dimensional (2D) materials, defined here as thin layers that display physical properties different from those of their bulk counterparts, are of particular interest, owing to the many quantum phenomena that emerge in the atomically thin limit. 2D hybrid organic-inorganic perovskites (HOIPs) are new types of quantum semiconductors that exhibit several unique quantum properties stemming from their organic-inorganic hybrid structure and reduced dimensionality. These include quantum confinement effects, allowing precise control over electronic band structure and optical properties, as well as strong excitonic interactions due to reduced dielectric screening. Additionally, HOIPs display intriguing quantum phenomena such as spin-orbit coupling, excitonic condensation and enhanced photoluminescence quantum yields. These distinctive quantum properties make HOIPs promising candidates for applications in quantum computing, quantum sensing, and optoelectronics. The proposed project aims to use First Principles Calculations, both in time-dependent and time-independent modes, to discover and simulate a new type of 2D HOIP semiconductor for quantum technology applications. 2D HOIP semiconductors are composed of multi-layer organic ligands embedded in an inorganic sublattice. In this study, new types of 2D HOIP semiconductors will be designed by implementing different organic molecules in an inorganic sublattice. In the first stage of the project, the ground state electronic structure of designed 2D HOIP semiconductors, including electronic structure, band structure, and charge density, will be studied within the First-Principles Density-Functional Theory (DFT) formalism. In the second stage of the project, in order to study quantum properties in designed new 2D HOIP semiconductors, three series of calculations based on different levels of theory will be performed. The first set will include the generalized gradient approximation (GGA) functional PBE (Perdew–Burke–Ernzerhof) using Vanderbilt-type, scalar relativistic pseudopotentials. The second set will be based on PBE–GGA and include spin-orbit coupling (SOC), a quantum property, and projector augmented waves (PAW). The third set will share all computational parameters with the SOC set and include van der Waals (vdW) correction based on the semi-empirical approach with GGA. In this study, by First Principles Calculations approaches, we will explore the effect of different organic molecules on SOC within 2D HOIP quantum semiconductors. The results of this project will pave the way to experimentally develop new quantum semiconductors for quantum technology applications.