Herein, we systematically studied the electronic, optical, and mechanical properties of a hydrogenated (6,0) single-walled carbon nanotube [(6,0) h-SWCNT] under applied uniaxial stress from first-principles density functional theory (DFT) and molecular dynamics (MD) simulation. We have applied the uniaxial stress range from −18 to 22 GPa on the (6,0) h-SWCNT (− sign indicates compressive and + indicates tensile stress) along the tube axes. Our system was found to be an indirect semiconductor (Γ−Δ), with a band gap value of ∼0.77 eV within the linear combination of atomic orbitals (LCAO) method using a GGA-1/2 exchangecorrelation approximation. The band gap for (6,0) h-SWCNT significantly varies with the application of stress. The indirect to direct band gap transition was observed under compressive stress (−14 GPa). The strained (6,0) h-SWCNT showed a strong optical absorption in the infrared region. Application of external stress enhanced the optically active region from infrared to Vis with maximum intensity within the Vis-IR region, making it a promising candidate for optoelectronic devices. Ab initio molecular dynamics (AIMD) simulation has been used to study the elastic properties of the (6,0) h-SWCNT which has a strong influence under applied stress.

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We present the recent progress in hydrogen storage in carbon and boron nitride nanostructures. Carbon and boron nitride nanostructures are considered advantageous in this prospect due to their lightweight and high surface area. Many researchers highlight the demerits of pristine structures to hold hydrogen molecules for mobile applications. In such cases, weak van der Waals interaction comes into account. Hence, the hydrogen molecules make weak bonds with the host materials and, therefore, weak adsorption energy and low hydrogen molecules uptake. So, to tune the adsorption energy and overall kinetics, methods such as doping, light alkali-alkaline earth metals decoration, vacancy, functionalization, pressure variation, application of external electric field, and biaxial strain have been adopted by many researchers. Physisorption with atoms decoration is promising for hydrogen storage applications. Under this condition, the host materials have high storage capacity, average adsorption energy and feasible adsorption/desorption kinetics.