Nitrogen-Vacancy Centers and Dopants in Ultrathin Diamond Films: Electronic Structure

The electronic structure of diamane, a novel material of ultrathin hydrogenated diamond, is investigated using density-functional-theory based calculations. Focus is given on how defects and dopants can be used to tune the electronic properties of diamane films. We use boron, nitrogen, and sulfur atoms as dopants and focus also on nitrogen-vacancy defects in diamane, for which we consider different charged states. Our main focus is to quantify the effect of both dopants and defects and the way these modify the electronic properties of pure diamane films. This effect is analyzed in detail with respect to the changes in the localization of the electrons around the doped or defect site. The structural differences in all diamane films considered are investigated and mapped to their electronic properties. The results provided in this work underline the strong difference of the properties of diamane films compared to bulk diamond and should have implications in various potential nanoelectronics applications.