MORE | Fall 2018

Ab Initio Playing Pentagon Puzzles

Two-dimensional materials present interesting properties that can be applied in electronics, energy storage, energy harvesting and in other nanodevice applications. This makes this class of nanomaterials interesting to explore for advancement in these fields. Therefore, the objective of this research is to apply density functional theory (DFT) calculations to the 14 types of convex pentagons to simulate the crystal structure of 2D materials and compute their band structure to determine their diverse electrical properties (either semiconducting, etc.). The team obtained interesting results and plans to calculate other structural properties and replace carbon atoms used with other elements in future work.