Abstract
The use of ferroelectric materials for light-harvesting applications is a possible solution for increasing the efficiency of solar cells and photoelectrocatalytic devices. In this work, we establish a fully autonomous computational workflow to identify light-harvesting materials for water splitting devices based on properties such as stability, size of the band gap, position of the band edges, and ferroelectricity. We have applied this workflow to investigate the Ruddlesden-Popper perovskite class and have identified four new compositions, which show a theoretical efficiency above 5%.
Highlights
The development of novel energy devices is required to meet the challenges of increasing energy demand and dependence on fossil fuels
The efficiency is much lower for PEC devices, where the minimum required band gap is above 2 eV to overcome the bare energy to split water (1.23 eV), the reaction overpotentials (≈0.1 and ≈0.4 eV for the hydrogen and oxygen evolution [3]), and the Quasi Fermi-level (≈0.25 eV per band edge) [4]
The band gaps are smaller than the ones of the oxides and are within the visible light range due to the fact that sulfur is less electronegative than oxygen, which impacts the position of the band edges with respect to the redox levels of water
Summary
The development of novel energy devices is required to meet the challenges of increasing energy demand and dependence on fossil fuels. The conversion of solar energy into electricity, using a photovoltaic (PV) device, or fuels, e.g., hydrogen and oxygen from water [1], by means of a photoelectrochemical (PEC) cell, are among the most promising solutions to achieve a green future Both of these technologies rely on materials that show high stability, optimal light-harvesting properties, and low electron-hole recombination rates. By generating photovoltages larger than the band gap, photoferroic materials would be able to provide the driving force (reaction overpotentials) necessary to run the hydrogen and, especially, oxygen evolution reactions This could allow us to use materials with band gaps smaller than the 2 eV, mentioned above; drastically increasing the efficiency of PEC devices. Four new photoferroic materials have been identified to absorb at least 5% of the incident photons and be promising for one-photon water splitting applications
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