title: Semihydrogenated BN sheet: a promising visible-light driven photocatalyst for water splitting.
abstract: Based on first principles calculations, we predict semihydrogenated graphitic BN (sh-BN) sheet is a potential metal-free visible-light driven photocatalyst for water splitting. The ground state of sh-BN is a strip-like antiferromagnetic semiconductor with a band gap suitable for visible-light absorption. The redox potentials of water splitting are all located inside the band gap and the probability densities of valence and conduction bands are distributed apart spatially leading to a well-separation of photogenerated electrons and holes.
authors.affiliation: Hefei National Laboratory of Physical Science at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Xingxing
authors.initials: X
authors.lastname: Li
authors.forename: Jin
authors.initials: J
authors.lastname: Zhao
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang
mesh_terms: D002384:Catalysis; D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D006865:Hydrogenation; D008027:Light; D008280:Magnetics; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D010084:Oxidation-Reduction; D012666:Semiconductors; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D006108:Graphite