Optical properties of in-plane chemically ordered i-MAX structures

Abstract

The prospects of novel materials with intriguing features increases with greater chemical diversity and structural complexity. In this work, we have investigated the electronic and optical characteristics of the atomically laminated i-MAX structures [(Mo_2/3Sc_1/3)₂ AC with A = Al, Ga, In, Sn] using first-principles density functional theory calculations. We demonstrate how the electronic states at the Fermi level are affected by changes in the A element, and how this has a significant impact on the electronic and optical characteristics of the i-MAX structures. Additionally, the investigated systems exhibit optical reflectivity of more than 80% in the low energy region of the electromagnetic spectrum, making them suitable for coatings that lower solar heating. The results of this theoretical investigation help us to better comprehend the i-MAX's optical characteristics.