Landau Theory Treatment of the Wurtzite-based Heterovalent Ternary Semiconductors

TL;DR

This paper develops a Landau theory to understand the phase transition and disorder mechanisms in wurtzite-based heterovalent ternary semiconductors, specifically ZnSnN2, revealing insights into their structural and electrical properties.

Contribution

It introduces a Landau theoretical framework based on symmetry analysis for ZnSnN2, identifying phase transition mechanisms and electrical behavior related to disorder in heterovalent ternary semiconductors.

Findings

Identifies reconstructive phase transition driven by nearly co-stable phases.

Proposes site exchange defects as nucleation mechanism.

Predicts antiferroelectric behavior at low temperatures.

Abstract

Abstract Characterizing the crystalline disorder properties of the heterovalent ternary semiconductors continues to challenge solid-state theory. Here, a Landau theory is developed for the wurtzite-based ternary semiconductor ZnSnN2. It is shown that the symmetry properties of two nearly co-stable phases, with space groups Pmc21 and Pbn21, infer that a reconstructive phase transition is the source of crystal structure disorder via a mixture of the phases. The site exchange defect, which consists of two adjacent antisite defects, is identified as the nucleation mechanism of the transition. A Landau potential based on the space group symmetries of the Pmc21 and Pbn21 phases is constructed from the online databases in the ISOTROPY Software Suite and this potential is consistent with a system that undergoes a paraelectric-antiferroelectric phase transition. It is hypothesized that the low temperature, Pbn21 phase is antiferroelectric within the c-axis basal plane. The electrical susceptibility derived from the Landau potential exhibits a singularity at the N\'eel temperature characteristic of antiferroelectric behaviour. These results inform the study of disorder in the broad class heterovalent ternary semiconductors, including those based on the zincblende structure, and opens the door to the application of the ternaries in new technology spaces.