Layered 2D crystals by design: optimisation of Sb${}_2$Te${}_3$-GeTe van der Waals superlattices

Abstract

Herein a genetic algorithm for optimising the design of layered 2D heterostructure is proposed. As a proof-of-concept it is applied to Sb${}_2$Te${}_3$-GeTe phase-change material superlattices, and the resulting lowest energy structure is grown experimentally. The similarity of the computational and experimental structures is verified with the comparison of XRD spectra. The structure is found to be within 0.92 meV/at. from the energetically most favorable known structure for Ge${}_2$Sb${}_2$Te${}_5$.

References in corpus (3)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Van der Waals heterostructures