Highly anisotropic mechanical and optical properties of 2D NbOX2 (X = Cl, Br, I) revealed by first-principle.

In the latest experimental success, NbOI2two-dimensional (2D) crystals with anisotropic electronic and optical properties have been fabricated (Adv. Mater.33 (2021), 2101505). In this work inspired by the aforementioned accomplishment, we conduct first-principles calculations to explore the mechanical, electronic, and optical properties of NbOX2(X = Cl, Br, I) nanosheets. We show that individual layers in these systems are weakly bonded, with exfoliation energies of 0.22, 0.23, and 0.24 J m-2, for the isolation of the NbOCl2, NbOBr2,and NbOI2monolayers, respectively, distinctly lower than those of the graphene. The optoelectronic properties of the single-layer, bilayer, and bulk NbOCl2, NbOBr2,and NbOI2crystals are investigated via density functional theory calculations with the HSE06 approach. Our results indicate that the layered bulk NbOCl2, NbOBr2,and NbOI2crystals are indirect gap semiconductors, with band gaps of 1.79, 1.69, and 1.60 eV, respectively. We found a slight increase in the electronic gap for the monolayer and bilayer systems due to electron confinement at the nanoscale. Our results show that the monolayer and bilayer of these novel 2D compounds show suitable valence and conduction band edge positions for visible-light-driven water splitting reactions. The first absorption peaks of these novel monolayers along the in-plane polarization are located in the visible range of light which can be a promising feature to design advanced nanoelectronics. We found that the studied 2D systems exhibit highly anisotropic mechanical and optical properties. The presented first-principles results provide a comprehensive vision about direction-dependent mechanical and optical properties of NbOX2(X = Cl, Br, I) nanosheets.

Exploration of mechanical, thermal conductivity and electromechanical properties of graphene nanoribbon springs.

Recent experimental advances [Liu et al., npj 2D Mater. Appl., 2019, 3, 23] propose the design of graphene nanoribbon springs (GNRSs) to substantially enhance the stretchability of pristine graphene. A GNRS is a periodic undulating graphene nanoribbon, where undulations are of sinus or half-circle or horseshoe shapes. Besides this, the GNRS geometry depends on design parameters, like the pitch's length and amplitude, thickness and joining angle. Because of the fact that parametric influence on the resulting physical properties is expensive and complicated to examine experimentally, we explore the mechanical, thermal and electromechanical properties of GNRSs using molecular dynamics simulations. Our results demonstrate that the horseshoe shape design GNRS (GNRH) can distinctly outperform the graphene kirigami design concerning the stretchability. The thermal conductivity of GNRSs was also examined by developing a multiscale modeling, which suggests that the thermal transport along these nanostructures can be effectively tuned. We found that however, the tensile stretching of the GNRS and GNRH does not yield any piezoelectric polarization. The bending induced hybridization change results in a flexoelectric polarization, where the corresponding flexoelectric coefficient is 25% higher than that of graphene. Our results provide a comprehensive vision of the critical physical properties of GNRSs and may help to employ the outstanding physics of graphene to design novel stretchable nanodevices.

The generation of piezoelectricity and flexoelectricity in graphene by breaking the materials symmetries.

Graphene is a non-piezoelectric material. Engineering the piezoelectricity in graphene is possible with the help of impurities, defects and structural modifications. This study reports the mechanism of strain induced polarization and the estimation of piezoelectric and flexoelectric coefficients for graphene system. The combination of charge-dipole potential and the strong many-body potential is employed for describing the inter-atomic interactions. The breaking of symmetry in graphene material is utilized to generate the polarization. Pristine graphene, graphene with circular defect, graphene with triangular defect and trapezium-shaped graphene are considered. Molecular dynamics simulations are performed for straining the graphene atomic systems. The optimization of charge-dipole potential functions measure the polarization for these systems. Pristine and circular defect graphene systems show a constant polarization with strain. The polarization is varying with strain for a triangular defected and trapezium-shaped graphene system. The local atomic deformation produces a change in polarization with respect to the strain gradient. Estimated piezo and flexo coefficients motivate the usage of graphene in electro-mechanical devices.