Atomic and electronic origin of robust off-state insulation properties in Al-rich AlxTey glass for ovonic threshold switching applications

Abstract

Ovonic threshold switching (OTS) selectors play a critical role in suppressing the sneak-path current of three-dimensional crossbar integration circuits. Compared to conventional nonmetal-telluride OTS selectors, selectors based on AlxTey glass are found to have both satisfactory on-state current and selectivity. However, it is unclear why the Al-rich AlxTey glass-based OTS selectors have robust insulation properties for reducing the off-state current. This work reveals the structure–property correlations of amorphous AlxTey at the atomic scale by first-principles calculations. It is found that the stoichiometric Al2Te3 glass tends to have a clean bandgap owing to the covalent and dative bonds formed by non-equivalent sp3-hybridized Al orbitals and the lone-pair electrons of Te. Unexpectedly, for Al-rich AlxTey glass (Al2.21Te2.79), the Al–Al bonds formed by redundant Al-atoms have an integrated crystal orbital bond index (ICOBI) of 0.8–0.9, which is much larger than that of Al–Al bonds in pure metals (0.227), indicating they are covalent. It is the covalent Al–Al bonds that ensure the robust insulation characteristics of Al-rich AlxTey glass, while the Te–Te interaction in the Al-poor AlxTey glass (Al1.79Te3.21) produces midgap states, thereby reducing the insulativity. The presented atomic and electronic pictures here will provide useful theoretical insights for designing OTS selectors with improved performances.