Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.



Ab initio Assessment of Bi1-xRExCuOS (RE=La, Gd, Y, Lu) Solid Solution as Semiconductor for Photochemical Water Splitting

Abstract

The investigation of BiCuOCh (Ch = S, Se and Te) semiconductors family for thermoelectric or photovoltaic materials is an increasing topic of research. These materials can also be considered for photochemical water splitting if one representative having a bandgap, Eg, around 2 eV can be developed. With this aim, we simulated the solid solution Bi1-xRExCuOS (RE = Y, La, Gd and Lu) from pure BiCuOS (Eg~1.1 eV) to pure RECuOS compositions (Eg~2.9 eV) by DFT calculations based on the HSE06 range-separated hybrid functional with inclusion of spin-orbit coupling. Starting from the thermodynamic stability of the solid solution, a large variety of properties were computed for each system including bandgap, dielectric constants, effective masses and exciton binding energies. We discussed the variation of these properties based on the relative organization of Bi and RE atoms in their common sublattice to offer a physical understanding of the influence of the RE doping of BiCuOS. Some compositions were found to give appropriate properties for water splitting application. Furthermore, we found that at low RE fractions the transport properties of BiCuOS are improved that can find applications beyond water splitting.

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 16 Mar 2017, accepted on 11 Apr 2017 and first published on 12 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01684K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
  •   Request permissions

    Ab initio Assessment of Bi1-xRExCuOS (RE=La, Gd, Y, Lu) Solid Solution as Semiconductor for Photochemical Water Splitting

    S. Lardhi, A. Curutchet, L. Cavallo, M. Harb and T. Le Bahers, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01684K

Search articles by author