Optimization of Monolayer MoS with Prescribed Mechanical Properties.

Various technological challenges are essentially material problems in our times. New functional and functional graded nanomaterials are constructed of components with predefined properties. The design of nanostructures with predefined mechanical properties was considered in this paper.

Mechanical Properties of Monolayer MoS with Randomly Distributed Defects.

The variation of elastic constants stiffness coefficients with respect to different percentage ratios of defects in monolayer molybdenum disulfide (MLMoS) is reported for a particular set of atomistic nanostructural characteristics. The common method suggested is to use conventional defects such as single vacancy or di vacancy, and the recent studies use stone-walled multiple defects for highlighting the differences in the mechanical and electronic properties of 2D materials. Modeling the size influence of monolayer MoS by generating defects which are randomly distributed for a different percentage from 0% to 25% is considered in the paper.

Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope.

A potentially new, single-atom thick semiconducting 2D--like material, called , has been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate was derived from the evolutionary-based algorithm and molecular simulations was then profoundly analysed using first-principles density functional theory from the structural, mechanical, phonon, and electronic properties point of view. The proposed polymorph of (-P1m1) is mechanically, dynamically, and thermally stable and can achieve semiconducting with a direct band gap of 0.