@article {4075,
	title = {The dual-defective SnS2 monolayers: promising 2D photocatalysts for overall water splitting},
	journal = {Physical Chemistry Chemical Physics},
	volume = {21},
	year = {2019},
	note = {n/a},
	month = {2019},
	pages = {26292 - 26300},
	publisher = {The Royal Society of Chemistry},
	abstract = {<p>Photocatalytic water splitting is a promising way to produce hydrogen fuel from solar energy. In this regard, the search for new photocatalytic materials that can efficiently split water into hydrogen is essential. Here, using first-principles simulations, we demonstrate that the dual-defective SnS2 (Ni-SnS2-VS), by both single-atom nickel doping and sulfur monovacancies, becomes a promising two-dimensional photocatalyst compared with SnS2. The Ni-SnS2-VS monolayer, in particular, exhibits a suitable band alignment that perfectly overcomes the redox potentials for overall water splitting. The dual-defective monolayer displays remarkable photocatalytic activity, a spatially separated carrier, a broadened optical absorption spectrum, and enhanced adsorption energy of H2O. Therefore, the dual-defective SnS2 monolayer can serve as an efficient photocatalyst for overall water splitting to produce hydrogen fuel. Furthermore, a novel dual-defect method can be an effective strategy to enhance the photocatalytic behavior of 2D materials; it may pave inroads in the development of solar-fuel generation.</p>
},
	isbn = {1463-9076},
	url = {http://dx.doi.org/10.1039/C9CP04649F},
	author = {Sainbileg, Batjargal and Lai, Ying-Ren and Li-Chyong Chen and Hayashi, Michitoshi}
}
