Add time:08/08/2019         Source:sciencedirect.com

Using first-principles calculations, we investigate the geometric structures, stabilities, electronic structures, and magnetic properties of three kinds of AsP monolayers: blue-phosphorene-like AsP (blue AsP), black-phosphorene-like AsP (black AsP) and puckered AsP. Stability analysis implies a high possibility of fabricating AsP monolayers in experiments. The blue AsP monolayer possesses the most stable structure with an indirect band-gap of 2.52 eV. The blue AsP system is also a good candidate for visible light photocatalytic decomposition of water. The black one is a semiconductor with a direct band gap of 1.53 eV at the Γ point. The puckered AsP monolayer shows the lowest stability and narrowest indirect band gap of 1.38 eV. Both the intrinsic defects of P and As vacancies result in half-metallicity and magnetic semiconductor for blue and black AsP monolayers, respectively. Our results provide useful information to obtain new two dimensional materials for water splitting photocatalysts and spintronic devices.

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