Design of Organic and Hybrid Organic-Inorganic Materials for Electronic Applications: Improving Device Efficiency through Three-Dimensional Immersive Visualization
Abstract
The theoretical investigation of electronic and optical materials requires the use of highperformancecomputing (HPC) resources as well as multifaceted tools to analyze the huge volumeof data generated by the calculations. In this context, scientific immersive visualization is emergingas a powerful approach to accelerate and greatly enhance the examination of complex scientificdata. The University of Arizona is thus requesting funding for the acquisition of a threedimensional(3D) immersive visualization system as well as a dedicated ultra-high-memory twonodeHPC cluster. These scientific visualization and HPC resources will allow us to advanceresearch greatly in several areas of interest to DoD including:(i) Organic solar cells: In the framework of a project funded by the Office of Naval Research,immersive visualization will be exploited to identify the spenorelectron acceptor active layers based on non-fullerene acceptors remarkablyefficient, with related organic photovoltaic devices currently reaching the 18% power conversionefficiency mark. In particular, immersive visualization will provide an effective toolano-scale) and global (micro-scale) morphologies of the active layers. The ultrahigh-memory HPC resources will enable us to perform electronic-structure calculations on verylarge donoracceptor aggregates; this will open the way to accurate investigations of the impact ofcharge delocalization, electronic polarization, and energetic disorder on the charge-transferelectronic states that control the charge-separation and charge-recombination processes. Theseresources will also be critical in allowing the application of high-dimensional vibronic models,which are needed to determine the extent of radiative and non-radiative recombination processesin photovoltaic devices.(ii) Two-dimensional (2D) covalent organic frameworks (COFs): In the framework of projectsfunded by the Army Research Office, we are interested in -conjugated 2D COFs that form porouslayers based on the reactions between three-arm or four-arm cores and two-arm linkers. Here,immersive visualization, coupled to high-level electronic-structure calculations, will help describethe nucleation and growth pathways of the 2D COF crystallites. The aim is to guide thedevelopment of structurally sound 2D COFs with very limited defect concentrations, which willenable the realization of their promising mechanical, electronic, and magnetic properties.(iii) Inorganic and hybrid organic-inorganic perovskite-based electronic devices. In the frameworkof a project proposed to the Office of Naval Research, our focus is to determine the impact on theefficiency of perovskite-based solar cells of: (a) the presence of defects in the perovskite bulk aswell as at the interfaces with electron and hole transport layers; and (b) the dynamics of defect andion migration in the dark and upon photo-illumination. The availability of ultra-high-memory HPCnodes will enable the investigation of the excited-state electronic structures of defect-containingsystems at the required level of accuracy. Immersive 3D visualization tools will provide anunderstanding of the ion and defect dynamical (diffusion) processes in the bulk and at interfaces,which will pave the way for a rational design of passivation layers, leading to perovskite solar cellswith higher stability and efficiency.The postdoctoral researchers and graduate students involved in the projects funded by or proposedto DoD will actively be trained not only in the use of state-of-the-art immersive visualization andultra-high-memory HPC tools but also in their applications to research areas relevant to DoD.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- May 05, 2021
- Source ID
- N000142112334
Entities
People
- Jean-Luc Brédas
Organizations
- Office of Naval Research
- United States Navy
- University of Arizona