New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Date Published
08/2014
Publication Type
Journal Article
Authors
DOI
10.1002/aenm.201400915
Abstract

 Electronic bandgap calculations are presented for 2400 experimentally known materials from the Materials Project database and the bandgaps, obtained with different types of functionals within density functional theory and (partial) self-consistent GW approximation, are compared for 20 randomly chosen compounds forming an unconventional set of ternary and quaternary materials. It is shown that the computationally cheap GLLB-SC potential gives results in good agreement (around 15%) with the more advanced and demanding eigenvalue-self-consistent GW. This allows for a high-throughput screening of materials for different applications where the bandgaps are used as descriptors for the effi ciency of a photoelectrochemical device. Here, new light harvesting materials are proposed to be used in a one-photon photoelectrochemical device for water splitting by combining the estimation of the bandgaps with the stability analysis using Pourbaix diagrams and with the evaluation of the position of the band edges. Using this methodology, 25 candidate materials are obtained and 5 of them appear to have a realistic possibility of being used as photocatalyst in a one-photon water splitting device. 

Journal
Advanced Energy Materials
Year of Publication
2014
Short Title
New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations
Refereed Designation
Refereed
Keywords
Organizations
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