Stability and electronic properties of two-dimensional indium iodide

Based on ab initio density functional calculations, we studied the stability and electronic properties of two-dimensional indium iodide (InI). The calculated results show that monolayer and few-layer InI can be as stable as its bulk counterpart. The stability of the monolayer structure is further supported by examining the electronic and dynamic stability. The interlayer interaction is found to be fairly weak ($\ensuremath{\sim}160$ meV/atom) and mechanical exfoliation to obtain monolayer and few-layer structures will be applicable. A direct band gap of 1.88 eV of the bulk structure is obtained from the hybrid functional method, and is comparable to the experimental one ($\ensuremath{\sim}2.00$ eV). The electronic structure can be tuned by layer stacking and external strain. The size of the gap is a linear function of an inverse number of layers, suggesting that we can design few-layer structures for optoelectronic applications in the visible optical range. In-plane tensile or hydrostatic compressive stress is found to be useful not only in varying the gap size to cover the whole visible optical range, but also in inducing a semiconductor-metal transition with an experimentally accessible stress. The present result strongly supports the strategy of broadening the scope of group-V semiconductors by looking for isoelectronic III-VII atomic-layered materials.