First principles design of 2 dimensional Nickel dichalcogenide Janus materials NiXY (X,Y=S,Se,Te)

TL;DR

This study introduces novel 2D Janus nickel dichalcogenide materials, evaluates their stability and electronic properties, and finds NiSSe to be the most stable with promising optical responses across a broad spectrum.

Contribution

The paper presents the first principles design and analysis of three new 2D Janus Ni dichalcogenide materials, highlighting NiSSe's stability and unique electronic and optical properties.

Findings

NiSSe is the most stable among the proposed materials.

NiSSe exhibits semi-metallic behavior with notable electron localization.

Broad optical response spanning infra-red to ultraviolet ranges.

Abstract

In this work, we propose novel two-dimensional (2D) Janus Ni dichalcogenide materials and explore their feasibility, stability and evaluate their electronic and optical properties with ab-initio calculations. Three unique Janus materials, namely NiSSe, NiSTe and NiSeTe, based on the 2H hexagonal polytype of NiS2, NiSe2 and NiTe2 were proposed. Density functional theory (DFT) calculations, show that among the three proposed NiXY Janus 2D materials, NiSSe had the best energetic and dynamical stability. GGA PBE calculations showed NiSSe to have a semi-metallic bandstructure with the Ni-Se interaction having a dominant role in the band profile near the Fermi energy. Electron localization function (ELF) and total potential plots show a distinguishable asymmetry in terms of valence electron localization and distribution between the S and Se atoms in 2D NiSSe. The presence of large amount of electron gas like feature in the ELF around the chalcogen atoms also indicates their importance in the conduction properties. Optical properties calculated with random phase approximation (RPA) show the 2D NiSSe to have broad spectrum optical response with significant peaks lying in each of the infra-red, visible and the ultraviolet range of the spectra.