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

TL;DR

This study uses first-principles calculations to analyze the bonding configurations and electronic properties at SiC/III-V semiconductor interfaces, revealing how ionicity and electrostatics influence interface stability.

Contribution

It identifies favorable bonding configurations for various SiC/III-V interfaces and explains their origin based on ionicity, charge distribution, and band structure considerations.

Findings

Favorable Si-V and C-III bonds form in certain materials

Bonding configurations correlate with ionicity and lattice mismatch

Charge distribution influences interface stability

Abstract

The structural and electronic properties of interfaces between beta-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.