  GaN based high electron mobility transistors show promise in numerous device
applications which elicits the need for accurate models of bulk, surface, and
interface electronic properties. We detail here a hybrid density functional
theory study of zinc blende (zb) GaN and diamond bulk and surface properties,
and zb GaN on diamond interfaces using slab supercell models. Details are
provided on the dependence of electronic properties with respect to supercell
size, the use of pseudo-hydrogen to passivate the bottom GaN layer, and dipole
corrections. The large bulk modulus of diamond provides a templating structure
for GaN to grow upon, where a large lattice mismatch is accounted for through
the inclusion of a cationic Ga adlayer. Looking at both type I and II surfaces
and interfaces of GaN shows the instability of zb GaN without an adlayer (type
II), where increased size, pseudo-hydrogen passivation and dipole corrections
do not remove the spurious interaction between the top and bottom layers in
type II GaN. Layer dependent density of states, local potential differences,
and charge density differences show that the type I interface (with a Ga
adlayer) is stable with an adhesion energy of 0.704 eV/{\AA}2 (4.346 J/m2);
interestingly, the diamond charge density intercalates into the first layer of
GaN, which was seen experimentally for wurtzite GaN grown over diamond. The
type II interface is shown to be unstable which implies that, to form a stable,
thin-film zb interface between GaN and diamond, the partial pressure of
trimethylgallium must be controlled to ensure a Ga layer exists both on the top
and bottom layer of the GaN thin film atop the diamond. We believe our results
can shed light towards a better understanding of the GaN/diamond multifaceted
interface present in the GaN overgrowth on diamond samples.
