Unveiling the crystallization behavior of amorphous Te driven by pressure

Abstract

Tellurium (Te) has attracted a lot of research interest due to its significant potential in electronic storage technology, yet its structural evolution under extreme pressure remains incompletely understood. Here, using state-of-the-art ab initio molecular dynamics simulations, we have investigated the crystallization behavior of amorphous Te under controlled compression. The results reveal that amorphous Te transforms into a body-centered cubic (BCC) crystalline phase at a pressure of 31.47 GPa, accompanied by an insulator–metal transition. The crystallization process proceeds through two stages: an initial increase in atomic coordination within both the first and second coordination shells, leading to locally octahedral environments, followed by the incorporation of second-shell atoms into the first shell at higher pressure, driving the formation of the BCC structure. These results provide atomic-scale insight into the pressure-induced crystallization of amorphous Te and are relevant for understanding its behavior in pressure-tunable electronic devices.