A theoretical approach to the design of reduced band gap noncorrosive electrodes for photoelectrochemical solar cells

Abstract

Preliminary results from our charge self-consistent LCAO band structure ( CSCsS) 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 p-Pb02 and Ti02 (both rutile). The band gaps for the constituents (p-Pb02 and TiOz) 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 PbTi03 is also calculated to offer a guideline for selecting from the competing pathways to the fabrication of noncorrosive photoelectrochemical electrodes.