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|Title:||A THEORETICAL APPROACH TO THE DESIGN OF REDUCED BAND-GAP NONCORROSIVE ELECTRODES FOR PHOTOELECTROCHEMICAL SOLAR-CELLS|
|Publisher:||JOHN WILEY & SONS INC|
|Citation:||INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, (), 419-427|
|Abstract:||Preliminary results from our charge self-consistent LCAO band structure (CSCBS) calculations with Bloch sums as the basis reveal that a noncorrosive reduced band gap electrode for photoelectrochemical solar cells may be produced from a (1:1) mixture of beta-PbO2 and TiO2 (both rutile). The band gaps for the constituents (beta-PbO2 and TiO2) and the 1:1 mixture are calculated and a detailed characterization of the valence and the conduction bands is undertaken to offer a possible mechanism for the reduction of the band gap of the mixture. The band gap for the perovskite PbTiO3 is also calculated to offer a guideline for selecting from the competing pathways to the fabrication of noncorrosive photoelectrochemical electrodes.|
|Appears in Collections:||Article|
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