Trends in bonding configuration at SiC/III–V semiconductor interfaces

Abstract

The structural and electronic properties of interfaces between β-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si-V and C-III (model A) for BN, AlN, AlP, AlAs, GaN, GaP, GaAs, InN, InP, InAs and InSb, and Si-III and C-V (model B) for BP, BAs, BSb, AlSb and GaSb. The relationship between formation energy difference and lattice constant difference as well as charge distribution for these two models is found. The origin of bonding configurations can be explained in terms of the ionicity of III-V semiconductors, electrostatic effect, charge distribution and band-structure component.

Polarities of GaN films and 3C-SiC intermediate layers grown on (111) Si substrates by MOVPE

“…From electrostatic arguments, cations (Si) favor bonding with anions (N) at the interface between III-N and SiC and visa versa. Therefore, the growth of the III (Ga, Al) polarity film on a Si polarity substrate is favorable [21][22][23]. This is in agreement with our results.…”

“…Recently, theoretical and experimental studies indicated that the polarities of GaN and related III-N, GaN and thin AlN in this case, grown on SiC are affected by the polarity of SiC [21][22][23]. The bonding configuration, which is the origin of the polarity, is mainly explained in terms of the ionicity, electrostatic effect and charge distribution [22].…”

“…The charge distributions of SiC reflect the ionicity of the atoms, i.e., whether Si acts as a cation (positive charge) and C acts as an anion (negative charge). For III-N, Ga and Al act as cations (positive charge) and N acts as an anion (negative charge) [22]. From electrostatic arguments, cations (Si) favor bonding with anions (N) at the interface between III-N and SiC and visa versa.…”

“…The bonding configuration, which is the origin of the polarity, is mainly explained in terms of the ionicity, electrostatic effect and charge distribution [22]. The charge distributions of SiC reflect the ionicity of the atoms, i.e., whether Si acts as a cation (positive charge) and C acts as an anion (negative charge).…”

2H-silicon carbide epitaxial growth on c-plane sapphire substrate using an AlN buffer layer and effects of surface pre-treatments

“…These results can be explained as follows. Previous studies on the interfaces between SiC and AlN have revealed favorable bonding configuration to be Si-N and C-Al rather than Si-Al and C-N. [38,39] Therefore, during the growth of SiC on AlN/ sapphire, a C-terminated surface is initially formed by the nature of the C-Al bonds, and then, Si atoms are subsequently adsorbed by a self-limiting process. That results in only an ideal Si-C-Al-N stacking sequence for the SiC growth.…”