Electronic and Thermal Properties of $\text{GeTe/Sb}_{2}\text{Te}_{3}$ Superlattices by ab-initio Approach: Impact of Van der Waals Gaps on Vertical Lattice Thermal Conductivity

TL;DR

This study uses ab initio methods to analyze the electronic and thermal properties of GeTe/Sb2Te3 superlattices, emphasizing how Van der Waals gaps influence thermal conductivity and device performance.

Contribution

It provides a detailed ab initio analysis of the electronic and thermal properties of GeTe/Sb2Te3 superlattices, highlighting the role of Van der Waals gaps in thermal conductivity.

Findings

Small resistive contrast due to semi-metallic behavior.

Out-of-plane thermal conductivity varies up to four times among phases.

Van der Waals gaps significantly affect thermal transport.

Abstract

In the last decade, several works have focused on exploring the material and electrical properties of $\text{GeTe/Sb}_{2}\text{Te}_{3}$ superlattices (SLs) in particular because of some first device implementations demonstrating interesting performances such as fast switching speed, low energy consumption, and non-volatility. However, the switching mechanism in such SL-based devices remains under debate. In this work, we investigate the prototype $\text{GeTe/Sb}_{2}\text{Te}_{3}$ SLs, to analyze fundamentally their electronic and thermal properties by ab initio methods. We find that the resistive contrast is small among the different phases of $\text{GeTe/Sb}_{2}\text{Te}_{3}$ because of a small electronic gap (about 0.1 eV) and a consequent semi-metallic-like behavior. At the same time the out-of-plane lattice thermal conductivity is rather small, while varying up to four times among the different phases, from 0.11 to 0.45 W/m$^{-1}$K$^{-1}$, intimately related to the number of Van der Waals (VdW) gaps in a unit block. Such findings confirm the importance of the thermal improvement achievable in $\text{GeTe/Sb}_{2}\text{Te}_{3}$ super-lattices devices, highlighting the impact of the material stacking and the role of VdW gaps on the thermal engineering of the Phase-Change Memory cell.