Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Sciences and Engineering (PSE) Division
Online Publication Date2018-12-24
Print Publication Date2018-12-31
Permanent link to this recordhttp://hdl.handle.net/10754/630921
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AbstractWe report key results of a systematic computational investigation using density functional theory along with the two standard Perdew–Burke–Ernzerhof and hybrid Heyd–Scuseria–Ernzerhof (HSE06) exchange–correlation formalisms on essential fundamental parameters for solar energy conversion of a series of large, medium, and small selected (covalent, binary, and ternary) materials widely utilized in fuel cells, photocatalysis, optoelectronics, photovoltaics, and dye-sensitized solar devices such as BN, AlN, C, ZrO2, Na2Ta4O11, Bi4Ti3O12, ZnS, GaN, SrTiO3, TiO2, Bi12TiO20, SiC, WO3, TaON, ZnSe, BiVO4, CuNbO3, CdS, AlP, ZnTe, GaP, Cu2O, AlAs, Ta3N5, BP, CdSe, SnWO4, GaAs, CdTe, and Si. Our calculations highlight that the optoelectronic and redox parameters computed with HSE06 reproduce with very good accuracy the experimental results, thanks to precise electronic structure calculations. Applying this first-principle quantum methodology led us to provide a rational design of new suitable solid solution materials for visible light-driven photochemical water splitting. This valuable computational tool will be applied to predict promising candidates to be experimentally prepared and tested for solar-to-chemical energy conversion.
CitationHarb M, Cavallo L (2018) Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory. ACS Omega 3: 18117–18123. Available: http://dx.doi.org/10.1021/acsomega.8b02884.
SponsorsThis research project was supported by King Abdullah University of Science and Technology (KAUST). M.H. and L.C. acknowledge the KAUST Supercomputing Laboratory using the supercomputer Shaheen II for providing the needed computational resources to achieve this work.
PublisherAmerican Chemical Society (ACS)