Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session M21: Energy Related Catalysis and Photo/Thermo effects
11:15 AM–2:03 PM,
Wednesday, March 4, 2020
Sponsoring Unit: GERA
Chair: Jinghua Guo, Lawrence Berkeley National Laboratory
Abstract: M21.00013 : Ab-initio investigation of a novel photocathode: bulk and surface properties of CuFeO2
View Presentation Abstract
Joshua David Elliott
(University of Manchester)
Matteo Farnesi Camellone
In this work, we present a theoretical characterization of CFO based on the DFT+U approach and refined with hybrid calculations. We characterized the stability of bulk CFO with respect to other iron and copper oxides in air and in an aqueous environment, coupling DFT with ab-initio thermodynamics. On this basis, we studied the formation energy of native defects of CFO. The low formation energy of a copper antisite defect could be detrimental for the PEC operations of CFO since states inside the energy gap could favour the electron-hole recombination.
Based on our thermodynamic screening we focused our investigation on two energetically relevant surfaces. We interfaced these surfaces with water and we performed ab-initio molecular dynamics simulations to determine the alignment between the band edges and the redox potentials of water.
 Adv. Mater. 28, 9308 (2016)
 Nature Rev. Mat. 1, 15010 (2016)
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