Huda, MN; Yan, YF; Walsh, A; Wei, SH; Al-Jassim, MM; (2009) Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys. APPL PHYS LETT , 94 (25) , Article 251907. 10.1063/1.3157840.
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Through density functional theory calculations, we demonstrate that enhancement of optical absorption and optimization of the fundamental band gap for Cu delafossites can be achieved through alloying group IIIA and IIIB delafossites. These alloys significantly improved the flexibility in designing delafossite-based photoelectrodes for application in photoelectrochemical decomposition of water by visible spectra of solar light.
|Title:||Symmetry-breaking-induced enhancement of visible light absorption in delafossite alloys|
|Keywords:||copper compounds, density functional theory, energy gap, optical constants, spontaneous symmetry breaking, visible spectra, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, HYDROGEN GENERATION, SEMICONDUCTORS, METALS|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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