The effects of native defects and carbon dopant on AlP nanosheet

Abstract

Developing n- and p-type low dimensional semiconductors is crucial for fabrication high circuit integration density and high speed devices. About how to realize the n- and p-type doping for recently proposed monolayer AlP, we propose the possible schemes. Our investigation shows that aluminum and phosphorus vacancies could render monolayer AlP to be p- and n- type semiconductor. When carbons substitute aluminum or adsorb on phosphorus sites, monolayer AlP is n-type semiconductor. Carbons adsorbed on aluminum sites, the band gap would reduce to 0.98 eV. Carbons substituting phosphorus make monolayer AlP be ferromagnetic semiconductors, and the Curie temperature is estimated to be 403.59 K. Adsorption energies imply carbons chemically adsorb on phosphorus and aluminum sites. Formation energies show carbons substituting phosphorus and phosphorus vacancies can be realized experimentally. Our research provides a useful strategy to tailor monolayer AlP’s properties, even opens up the possibility of applications based on its semiconductors’ properties.