Abstract
We theoretically propose unknown monolayer C3N2 and janus monolayer C3PN with high stability based on first-principles calculations. By using HSE06 functional, we get that monolayer C3N2 exhibits a wide indirect band gap 3.15 eV, mediocre carrier mobility and appropriate band edge positions for photocatalytic water splitting. Additionally, the band structure, optical absorption and STH efficiency of monolayer C3N2 can be effectively tuned by strain effect. Most remarkably, designed on the basis of monolayer C3N2 structure, janus monolayer C3PN with a wide indirect band gap 2.58 eV exhibits better performance on photocatalytic water splitting than that of monolayer C3N2 reflecting on owning more obvious separation of photo-generated carriers caused by intrinsic electric field, extraordinary hole mobility, higher STH efficiency and stronger absorption coefficient in visible-light region. Our results not only provide two types of 2D metal-free semiconductors for photocatalytic water splitting but also pave the way for improving their abilities through forming janus structures.
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