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Diamond has since many years been applied in electronic fields due to its extraordinary properties. Substitutional dopants and surface functionalization have also been introduced in order to improve the electrochemical properties. However, the basic mechanism at an atomic level, regarding the effects of dopants and terminations, is still under debate. In addition, theoretical modelling has during the last decades been widely used for the interpretation of experimental results, prediction of material properties, and for the guidance of future materials. Therefore, the purpose of this research project has been to theoretically investigate the influence of dopants and adsorbates on electronic and geometrical structures by using density functional theory (DFT) under periodic boundary conditions.Both the global and local effects of dopants (boron and phosphorous) and terminations have been studied. The models have included H-, OH-, F-, Oontop-, Obridge- and NH2-terminations on the diamond surfaces. For all terminating species studied, both boron and phosphorous have been found to show a local impact, instead of a global one, on diamond structural geometry and electronic properties. Therefore, the terminating species only affect the DOS of the surface carbon layers. In addition, Oontop-terminated (111) diamond surfaces present reactive surface properties and display metallic conductivity. Moreover, the conductivity of the diamond surface can be dramatically increased by the introduction of a phosphorous dopant in the lattice. The work function of a diamond surface has also been found to be influenced to a large extent by the various adsorbates and the dopant levels.Diamond can also be used as a promising substrate for an epitaxial graphene adlayer. The effects of dopants and terminations on the graphene and diamond (111) interfacial systems have been investigated theoretically in great detail. The interfacial interaction is of the Van der Waal type with an interfacial distance around 3 A. The interactions between graphene and a terminated diamond substrate were found to be relatively weaker than those for a non-terminated diamond substrate (even with dopants). For all interface systems between graphene and diamond, a diamond-supported graphene adlayer without induced defects can still keep its intrinsic high carrier mobility. A minor charge transfer was observed to take place from the graphene adlayer to a non-terminated diamond substrate (with or without dopants) and to Oontop-, OH- or Obridge-terminated diamond substrates. However, for the situation with an H-terminated diamond surface, the electron transfer took place from the diamond surface to graphene. On the contrary, an interfacial system with a non-terminated diamond surface offers a more pronounced charge transfer than that of the terminated diamond substrates. A small finite band gap at the Dirac point was also observed for the Oontop-terminated diamond-supporting graphene adlayer.

A Theoretical Study of the Energetic Stability and Electronic Structure of Terminated and P-Doped Diamond (100)-2x1 Surfaces