Multiscale simulations of amorphous and crystalline AgSnSe2 alloy for reconfigurable nanophotonic applications

Chalcogenide phase-change materials (PCM) have been explored in novel nonvolatile memory and neuromorphic computing technologies. Upon fast crystallization process, the conventional PCM undergo a semiconductor–to–semiconductor transition. However, some PCM change from a semiconducting amorphous phase to a metallic crystalline phase with low conductivity (“bad metal”). In this work, we focus on new “bad metal” PCM, namely, AgSnSe2, and carry out multiscale simulations to evaluate its potential for reconfigurable nanophotonic devices. We study the structural features and optical properties of both crystalline and amorphous AgSnSe2 via density functional theory (DFT) calculations and DFT-based ab initio molecular dynamic (AIMD) simulations. Then we use the calculated optical profiles as input parameters for finite difference time domain (FDTD) modeling of waveguide and metasurface devices. Our multiscale simulations predict AgSnSe2 to be a promising candidate for phase-change photonic applications.