DFT Insights into 2D Yttrium Arsenide: Pioneering New Avenues in Optoelectronic Materials

Using group-VA elements, including nitrogen, phosphorus, arsenic, and antimony elements, to compose two-dimensional systems has recently drawn significant attention in material fabrication engineering. Various 4d elements combined with arsenic (As) elements involving the [Formula: see text] (puckered or washboard) and [Formula: see text] (buckled honeycomb), and [Formula: see text] (planar) structures have been investigated theoretically and experimentally. Herein, we propose three kinds of yttrium arsenide (YAs) allotropes as [Formula: see text]-, [Formula: see text]- and [Formula: see text]-phases, and found that from the dynamic stability parameters, [Formula: see text]- and [Formula: see text]-phases are stable two-dimensional semiconductors based on first-principles calculations. Electronic properties, like band structure and density of states (DOS), as well as Raman Spectra, were investigated. Elastic moduli such as Young’s, shear and bulk, elastic constants and Poisson’s ratios were simulated at room temperature for the above structures and described the mechanical stability of the systems. Optical properties indicate that the material can be useful for optoelectronic devices, i.e., useful in the light detector as an Ultraviolet (UV) Absorber. It can be useful for multi-applications part also, especially [Formula: see text]-phase for plasmonic devices, reflective coatings, and high-index photonic components, and [Formula: see text]-phase has potential in transparent optical components, solar absorbers, and dielectric photonic devices.