From Bulk to one-dimensional MoS2 nanochains: evolution of electronic, mechanical, and optical properties

Abstract

We theoretically investigate the stability of a MoS2 nanochain, reporting its electronic, mechanical, and optical properties. The nanochain presents a semiconductor structure with a minute band gap of 67m eV compared to the larger gap bulk and monolayer structures. It is more malleable, enduring a maximum compressive (tensile) strain of 6% (6.5%). It is dynamically stable, showing no negative frequencies along its Brillouin zone (BZ) path. The nanochain is thermally stable at 300K, making it possible to synthesize as a freestanding structure. The optical properties of the bulk, monolayer, and 1D MoS2 materials are evaluated using the time-dependent density functional perturbation theory (TDDFPT) and compared to those determined via the independent particle approximation (IPA). Along the nanochain’s periodic x direction, the reflectivity retains a maximum value of ∼68% in the infrared (IR) region. Furthermore, its optical conductivity also exhibits a peak within the IR regime. These two features make such nanochains suitable as coating materials in applications involving infrared radiation or can even be exploited as conductive substrates in near-IR devices.