Study of the Structure-property Relationship in Diamond (100), (110) and (111) Surfaces

Understanding the electronic and physical properties of reconstructed diamond (100), (110), and (111) is important for meeting the increasing demand for high-powered control electronics in harsh environments. By determining the electronic and structural properties of reconstructed diamond (100), (110), and (111) surfaces, the effect reconstruction has on its electronic properties versus an ideal surface is revealed. Using GPAW, a density-functional theory (DFT) and the AutoNEB package, a stepwise surface reconstruction for diamond (111) and (100) was modeled. Diamond (100) reconstruction demonstrated an exothermic reaction with no observable intermediates or transition states. Following reconstruction in the (100) phase, -0.254 eV/atom energetic variance was observed from the bulk-like surface. In the (111) phase, a never before predicted intermediate state, with per atom energy difference of -0.011 eV from the bulk-like 2X1 surface, was observed between the bulk-like and Pandey-chain surfaces. Observed stable Pandey-chain reconstructed state resulted in an energy difference of -0.109 eV/atom from its bulk-like counterpart. Lastly, the favorability of the reconstruction suggests that 2x1 diamond (100) and (111) will follow this configuration instead of the bulk-like surface.