Unveiling the crystallization behavior of amorphous Te driven by pressure

Abstract

Tellurium (Te) has attracted a lot of research interests owing to the significant potential in electronic storage technology, yet its structural evolution under extreme pressure remains incompletely understood. Here, by using state-of-the-art ab initio molecular dynamics simulations, we investigate the compression-induced crystallization of amorphous Te. 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 insulatormetal 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 secondshell 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.