Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of foreign guests such as atoms, ions, or molecules. Herein, we introduce a high-throughput, data-driven computational framework for the design of novel quantum materials derived from intercalating planar conjugated organic molecules into bilayer transition metal dichalcogenides and dioxides. By combining first-principles methods, material informatics, and machine learning, we characterize the energetic and mechanical stability of this new class of materials and identify the fifty (50) most stable hybrid materials from a vast configurational space comprising ∼105 materials, employing intercalation energy as the screening criterion.
@article{arxiv.2406.15630,
title = {A High-Throughput and Data-Driven Computational Framework for Novel Quantum Materials},
author = {Srihari M. Kastuar and Christopher Rzepa and Srinivas Rangarajan and Chinedu E. Ekuma},
journal= {arXiv preprint arXiv:2406.15630},
year = {2024}
}