Photocatalytic activity enhancement of Cu₂O cubes functionalized with 2-ethynyl-6-methoxynaphthalene through band structure modulation

Abstract

Since the exciting discovery that binding of 4-ethynylaniline on the inert Cu2O cubes makes the functionalized cubes highly photocatalytically active toward methyl orange (MO) degradation, binding of 2-ethynyl-6-methoxynaphthalene (2E-6MN) molecules...

4-Nitrophenylacetylene-modified Cu2O cubes and rhombic dodecahedra showing superior photocatalytic activity through surface band structure modulation

“…Molecular functionalization should tune the surface band structure of Cu 2 O to change its photocatalytic activity. 30,31 The adsorption structural configurations are presented in Fig. S9 (ESI †).…”

“…The band structures and the corresponding DOS plots without the surface decoration are consistent with the previous works. 30,31,[41][42][43][44] One 4-NA-induced band at a position of 0.39 eV above the Fermi level can be found for the decorated Cu 2 O{100} surface. The partial density of states (pDOS) of the 4-NA molecule also shows the corresponding feature peak.…”

Origin and manifestation of semiconductor facet effects

“…Moreover, recent Cu 2 O functionalization with 2‐ethynyl‐6‐methoxynaphthalene (2E‐6MN) molecules also turns the inert cubes to become more photocatalytically active than octahedra, and the molecule‐derived bands appear within the Cu 2 O band gap. [ 57 ] The results show molecular functionalization can greatly tune the Cu 2 O surface band structure, turning inert cubes to possess high photocatalytic activity. Thus, Cu 2 O is not limited to the three basic surfaces, but there can be many different surface properties through diverse molecular modifications.…”

Facet-dependent electrical conductivity properties of a 4H-SiC wafer

“…[21][22][23] The thin surface layer is likely not speculative or simply derived from DFT calculations, as X-ray diffraction (XRD) analyses of polyhedral Cu 2 O and SrTiO 3 crystals yield notable peak shifts with particle shapes. [24][25][26] High-resolution transmission electron microscopy analysis on SrTiO 3 crystals also reveals slight positional shifts in the surface plane atoms. 5 Utilizing the electrical facet effects, current rectification can be achieved through different surface plane or heterojunction combinations of Cu 2 O crystal-Si wafer.…”