Towards Novel Organic High-$T_\mathrm{c}$ Superconductors: Data Mining using Density of States Similarity Search

TL;DR

This paper introduces a novel density of states similarity search tool for organic materials, aiding the discovery of potential high-temperature superconductors by identifying materials with electronic structures similar to known candidates.

Contribution

The paper presents a new density of states similarity search method using approximate nearest neighbor algorithms applied to the OMDB database, enabling efficient identification of materials with similar electronic properties.

Findings

Identified 15 organic materials with electronic structures similar to p-terphenyl.

Demonstrated the tool's applicability for discovering materials with potential high-$T_c$ superconductivity.

Provided a web interface for accessible similarity searches in the OMDB database.

Abstract

Identifying novel functional materials with desired key properties is an important part of bridging the gap between fundamental research and technological advancement. In this context, high-throughput calculations combined with data-mining techniques highly accelerated this process in different areas of research during the past years. The strength of a data-driven approach for materials prediction lies in narrowing down the search space of thousands of materials to a subset of prospective candidates. Recently, the open-access organic materials database OMDB was released providing electronic structure data for thousands of previously synthesized three-dimensional organic crystals. Based on the OMDB, we report about the implementation of a novel density of states similarity search tool which is capable of retrieving materials with similar density of states to a reference material. The tool is based on the approximate nearest neighbor algorithm as implemented in the ANNOY library and can be applied via the OMDB web interface. The approach presented here is wide-ranging and can be applied to various problems where the density of states is responsible for certain key properties of a material. As the first application, we report about materials exhibiting electronic structure similarities to the aromatic hydrocarbon p-terphenyl which was recently discussed as a potential organic high-temperature superconductor exhibiting a transition temperature in the order of 120~K under strong potassium doping. Although the mechanism driving the remarkable transition temperature remains under debate, we argue that the density of states, reflecting the electronic structure of a material, might serve as a crucial ingredient for the observed high-$T_\mathrm{c}$. To provide candidates which might exhibit comparable properties, we present 15 purely organic materials with similar features to p-terphenyl...