Remarkable Optoelectronic Characteristics of Synthesizable Square-Octagon Haeckelite Structures: Machine Learning Materials Discovery (Adv. Funct. Mater. 27/2024)

Abstract

Haeckelite Structures

In article number 2402390, Ahmad Ranjbar, Mohammad Khazaei, S. Mehdi Vaez Allaei, and co-workers aim to discover squareoctagonal (Haeckelites) semiconducting binary structures. A subset of 350 candidate materials out of 1083 binary Haeckelite structures are identified using machine learning techniques and new descriptors. Through various analyses, including density functional theory calculations and evolutionary structure search, 13 stable Haeckelite compounds with excellent electronic properties are found, some showing high reflectivity and electron mobility, indicating potential for optoelectronic device applications.