Title: 

Order Theory in the Context of Machine Learning

Year of Publication:

2024

Authors:

Eric Dolores-Cuenca, Aldo Guzman-Saenz, Sangil Kim, Susana Lopez-Moreno, Jose Mendoza-Cortes

Journal:

arXiv preprint arXiv:2412.06097

Abstract:

Layered two-dimensional (2D) materials exhibit unique properties not found in their individual forms, opening new avenues for material exploration. This study examines MX transition metal dichalcogenides (TMDCs), where M is Mo or W, and X is S, Se or Te. These materials are foundational for the creation of hetero- and homo-bilayers with various stacking configurations. Recent interest has focused on twisted homogeneous bilayers, as critical twist angles can significantly alter material properties. This work highlights MX TMDC bilayers with twisted angles that form Moiré patterns, essential to understanding the behaviors of these materials. We performed first-principles calculations using Density Functional Theory (DFT) with range-separated hybrid functionals on 30 combinations of six MX materials with two stacking configurations, revealing that the building blocks and stacking arrangements influence the stability of the heterostructure and the …

URL:

https://doi.org/10.48550/arXiv.2412.06097