Shining Light on New-Generation Two-Dimensional Materials from a Computational Viewpoint.

Energy- and sensing-related applications using two-dimensional (2D) materials with tunable optoelectronic properties have been a hot topic of research. The genres of 2D materials grow every day, leading to new possibilities in optoelectronic devices. In this Perspective, we have discussed in a nutshell several impacts of light-matter interactions in new-generation 2D materials. Using reliable computational approaches, in-depth understanding about the fundamental optical absorption and emission character as well as further prediction of the potential applications for these materials in the field of photovoltaics and sensing have been explored. Various modifications of the parent 2D materials by computational designing with enhanced performance have been investigated to guide the experimental efforts. The major computational challenges and their probable solutions for 2D-material-based optoelectronic research have also been briefly outlined.