Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS.

Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS by using experimental and theoretical tools. For the functionalization of MoS, DDT treatment was incorporated into the conventional NMP (-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis.

High-throughput analysis of tetragonal transition metal Xenes.

We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question.

Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design.

Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms.