Electronic Properties of MoS 2 Nanoparticles

We present a first principle, theoretical study of MoS2 nanoparticles that provides a unified explanation of measured photoluminescence spectra and recent STM measurements as a function of size. In addition, our calculations suggest ways to engineer the electronic properties of these systems so as to obtain direct band gap 3D layered nanoparticles or Mo doped metallic nanowires. In particular, we show that single sheet MoS2 nanoparticles up to ∼3.4 nm show no appreciable quantum confinement effects. Instead, their electronic structure is entirely dominated by surface states near the Fermi level. In 3D nanoparticles, we found a strong dependence of their electronic properties on layer stacking and distance, and…