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A theoretical approach to the design of reduced band gap noncorrosive electrodes for photoelectrochemical solar cells
Author(s) -
Krishna K. Murali,
Pai V. A.,
Marathe V. R.,
Sharon M.,
Mishra M. K.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382442
Subject(s) - band gap , chemistry , electrode , conduction band , valence band , photoelectrochemical cell , chemical physics , inorganic chemistry , optoelectronics , materials science , physics , electrolyte , quantum mechanics , electron
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 β‐PbO 2 and TiO 2 (both rutile). The band gaps for the constituents (β‐PbO 2 and TiO 2 ) 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 PbTiO 3 is also calculated to offer a guideline for selecting from the competing pathways to the fabrication of noncorrosive photoelectrochemical electrodes.