Orthorhombic lead-free hybrid perovskite CHNHSnI under strain: an study.

We report a computational study where we explore the possibility of tuning the electronic properties of orthorhombic methylammonium tin iodide CHNHSnI using strains. According to our findings, a moderate [001] strain, smaller than 2%, would open the band gap up to 1.25 eV and enhance the exciton binding energy, opening up new possibilities for the use of CHNHSnI in technological applications.

Electronic and electrocatalytic properties of PbTiO: unveiling the effect of strain and oxygen vacancy.

First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO oxide. Our results show that PbTiO has a high exciton binding energy and a band gap that can be easily moderated with different strain regimes. From a reactivity viewpoint, the highly exothermic adsorption of hydrogen atoms in both pristine and strained PbTiO structures does not make it a potential electrocatalyst for the hydrogen evolution reaction.

Enhancement of optoelectronic properties of layered MgIn Se compound under uniaxial strain, an ab initio study.

We argue that tuning the structure of a semiconductor offers abundant scope for use in a number of applications. In this work, by means of comprehensive density functional theory computations, we demonstrated that layered MgIn Se could be a promising candidate for future electronic and optoelectronic technologies. To do this task, we have applied a uniaxial strain in the -direction.