Ab initio assessment of Bi_1−xRE_xCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting

Abstract

CitationLardhi from pure BiCuOS (E g~1 .1 eV) to pure RECuOS compositions (E g~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.

Remarkable Influence of α-SnWO4 Exposed Facets on Their Photocatalytic Performance for H2 and O2 Evolution Reactions

“…41,42 This approach proved, with various photocatalytic materials, to give a good reliability by reproducing the measured band gap and band positions relative to water redox potential. [6][7][8][9][10]30,[35][36][37][38][39][40] Recently, we identified the best possible facets for HER and OER of the extensively employed UV and visible light-driven photocatalysts, like TiO 2 and Ta 3 N 5 . 43,44 Very recently, we have shown a significant impact of the predominant exposed facets obtained experimentally for the common visible-light-driven photoanode, BiVO 4 , on its photocatalytic performance for water splitting reactions.…”

Enhancing Charge Carrier Lifetime in Metal Oxide Photoelectrodes through Mild Hydrogen Treatment

“…[ [50][51][52][74][75][76][77][78][79][80] However, our main focus on this study was to show the trend rather (relative difference) rather than giving absolute numbers. A systematic computational investigation of the impact of relevant self-intrinsic defects on the optoelectronic properties of BiVO4 at the HSE06 level of theory is indeed under progress and will be reported soon.…”

Combinatorial Synthesis of Oxysulfides in the Lanthanum–Bismuth-Copper System

“…x RE x CuOS (RE = La, Gd, Y, Lu) solid solutions shows appreciable stabilization of all alloy compositions for Bi 1-x La x CuOS relative to the unalloyed compositions, 6 supporting the feasibility of synthesizing a range of Bi 1-x La x CuOS alloy compositions.…”

“…In solar photochemistry, mixed anion compounds have been proposed as promising materials for achieving the combination of chemical stability, visible light absorption, and charge carrier transport . BiCuOS has recently been explored as a photocatalyst and alloys of the form La 1– x Bi x CuOS have been predicted to enable band gap energy variation from 1.1 to 2.9 eV to provide chemistry-tuned utilization of the solar spectrum . Cu-based oxides and oxychalcogenides comprise a promising class of transparent conductors, and LaCuOS has been studied in this context. − This class of materials presents composition complexity for which combinatorial methods could accelerate materials exploration and understanding.…”