First principles study of 2D ring-Te and its electrical contact with a topological Dirac semimetal

Abstract

In recent years, researchers have manifested their interest in two-dimensional (2D) mono-elemental materials of group-VI elements because of their excellent optoelectronic, photovoltaic and thermoelectric properties. Despite the intensive recent research efforts, there is still a possibility of novel 2D allotropes of these elements due to their multivalency nature. Here, we have predicted a novel 2D allotrope of tellurium (ring-Te) using density functional theory. Its stability is confirmed by phonon and ab initio molecular dynamics simulations. Ring-Te has an indirect band gap of 0.69 eV (1.16 eV) at the PBE (HSE06) level of theories and undergoes an indirect-direct band gap transition under tensile strain. The higher carrier mobility of holes (?103 cm2 V?1 s?1), good UV-visible light absorption ability and low exciton binding (?0.35 eV) of ring-Te give rise to its potential applications in optoelectronic devices. Furthermore, the electrical contact of ring-Te with a topological Dirac semimetal (sq-Te) under the influence of an electric field shows that the Schottky barriers and contact types can undergo transition from p-type to n-type Schottky contact and then to ohmic contact at a higher electric field. Our study provides an insight into the physics of designing high-performance electrical coupled devices composed of 2D semiconductors and topological semimetals. � 2023 The Royal Society of Chemistry.