The role of stoichiometric vacancy periodicity in pressure-induced amorphization of the Ga2SeTe2 semiconductor alloy

TL;DR

This study shows that the periodicity of vacancy structures in Ga2SeTe2 influences its pressure-induced amorphization, with periodic vacancies increasing the pressure threshold for amorphization, supported by experimental and first-principles calculations.

Contribution

It reveals that vacancy periodicity, rather than concentration, controls amorphization pressure in Ga2SeTe2, introducing a new way to tune phase-change properties in semiconductors.

Findings

Periodic vacancy structures delay amorphization to higher pressures.

Aperiodic structures amorphize at lower pressures.

First-principles calculations confirm vacancy configuration affects stability.

Abstract

We observe that pressure-induced amorphization of Ga2SeTe2 (a III-VI semiconductor) is directly influenced by the periodicity of its intrinsic defect structures. Specimens with periodic and semi-periodic two-dimensional vacancy structures become amorphous around 10-11 GPa in contrast to those with aperiodic structures, which amorphize around 7-8 GPa. The result is a notable instance of altering material phase-change properties via rearrangement of stoichiometric vacancies as opposed to adjusting their concentrations. Based on our experimental findings, we posit that periodic two-dimensional vacancy structures in Ga2SeTe2 provide an energetically preferred crystal lattice that is less prone to collapse under applied pressure. This is corroborated through first-principles electronic structure calculations, which demonstrate that the energy stability of III-VI structures under hydrostatic pressure is highly dependent on the configuration of intrinsic vacancies.