The electronic structures and properties for carbon doped aluminum phosphide

Highlights: • Carbon, as a promising dopant, could be utilized to tune the AlP's properties. • Carbon substituting Al or P atom can not force AlP to be magnetic system. • Carbon forming interstitial doped configuration, AlP is half-metallic ferromagnet. • The half-metallic gaps for interstitial doped configurations can reach 0.45∼0.48 eV. -- Abstract: Based on the first-principle method, the effects of carbon dopants on AlP are studied. Our investigations indicate carbons substituting aluminum (C_Al) or phosphorus (C_P) cannot induce the AlP to be magnetic system. The AlP with C_Al defects shows n-type metallic characteristic. As the carbons forming the interstitial doped configurations (C_int), a few percent of C_int could induce the AlP to be a half-metallic ferromagnet, and the half-metallic gaps could reach 0.45∼0.48 eV. Mean field theory predicts the Curie temperature for C_int doped configurations would be above room temperature. Formation energies indicate that C_int, C_Al and C_P defects could be realized experimentally. Positive pair binding energies indicate that carbon would form homogenous distribution in AlP host. This research suggests carbon is a promising dopant, and could be utilized to functionalize the AlP's properties for versatile applications.